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  • 1. Aabloo, A
    et al.
    Klintenberg, M
    Thomas, John Oswald
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry, Structural Chemistry. strukturkemi.
    Molecular dynamics simulation of a polymer-inorganic interface.2000In: Electrochim.Acta, Vol. 45, p. 1425-Article in journal (Refereed)
  • 2. Aabloo, A.
    et al.
    Thomas, John Oswald
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry, Structural Chemistry. strukturkemi.
    Molecular dynamics simulation of lithium ion mobility in a PEO surface.2001In: Solid State Ionics, Vol. 143, p. 83-Article in journal (Refereed)
  • 3.
    Aabloo, A
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry, Structural Chemistry. strukturkemi.
    Thomas, John Oswald
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry, Structural Chemistry. strukturkemi.
    Molecular dynamics simulation of Nd3+ ions in a crystalline PEO surface1998In: ELECTROCHIMICA ACTA, ISSN 0013-4686, Vol. 43, no 10-11, p. 1361-1364Article in journal (Other scientific)
    Abstract [en]

    Poly(ethylene oxide) based electrolytes are systems in which ionic salts are dissolved into an amorphous EO matrix. Potentials developed earlier to model crystalline and amorphous bulk PEO systems are here used for the MD simulation at 400 K of the behavi

  • 4.
    Aabloo, A
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry, Structural Chemistry. strukturkemi.
    Thomas, John Oswald
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry, Structural Chemistry. strukturkemi.
    Molecular dynamics simulations of a poly(ethylene oxide) surface1997In: POLYMER, ISSN 0032-3861, Vol. 38, no 18, p. A47-A51Article in journal (Refereed)
    Abstract [en]

    Potentials developed earlier for crystalline and amorphous bulk PEO systems have been used for the MD simulation of a PEO surface model. The surface comprises the outer region of a 122 Angstrom-thick sheet of PEO in which the PEO, -(CH2-CH2-O)(n)- chains

  • 5.
    Aarik, J.
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. oorganisk kemi.
    Aidla, A.
    Mändar, H.
    Uustare, T.
    Schuisky, M.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. oorganisk kemi.
    Hårsta, A.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. oorganisk kemi.
    Atomic layer growth of epitaxial TiO2 thin films from TiCl4 and H2O on a-Al2O3 substrates2002In: J. Cryst. Growth, no 242, p. 189-198Article in journal (Refereed)
  • 6.
    Aarik, J.
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. oorganisk kemi.
    Sundqvist, J.
    Aidla, A.
    Lu, J.
    Sajavaara, T.
    Kukli, K.
    Hårsta, Anders
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. oorganisk kemi.
    Hafnium tetraiodide and oxygen as precursors for atomic layer deposition of hafnium oxide thin films2002In: Thin Solid Films, Vol. 418, p. 69-72Article in journal (Refereed)
  • 7. Abbrent, S
    et al.
    Plestil, J
    Hlavata, D
    Lindgren, Jan
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry, Structural Chemistry. strukturkemi.
    Tegenfeldt, Jörgen
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry, Structural Chemistry. strukturkemi.
    Wendsjö, Å
    Crystallinity and morphology of PVdF-HFP based gel electrolytes.2001In: Polymer, Vol. 42, p. 1407-Article in journal (Refereed)
  • 8. Ahmed, I.
    et al.
    Eriksson, S-G
    Ahlberg, E.
    Knee, C. S.
    Berastegui, P.
    Johansson, L-G
    Rundlöf, Håkan
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry.
    Karlsson, M.
    Matic, A.
    Börjesson, L.
    Engberg, D.
    Synthesis and structural characterization of perovskite type proton conducting BaZr1-xInxO3-delta (0.0 <= x <= 0.75)2006In: Solid State Ionics, ISSN 0167-2738, E-ISSN 1872-7689, Vol. 177, no 17-18, p. 1395-1403Article in journal (Refereed)
    Abstract [en]

    Solid state sintering has been used to prepare the cubic perovskite structured compounds BaZr1-xInxO3-delta (0.0 <= x <= 0.75). Analysis of X-ray powder diffraction (XRPD) data reveals that the unit cell parameter, a, increases linearly with an increased Indium concentration. XRPD data was also used to demonstrate the completion of sample hydration, which was reached when the materials showed a set of single-phase Bragg-peaks. Dynamic thermogravimetric analysis (TGA) data showed that approx. 89% of the total number of available oxygen vacancies can be filled in BaZr1-xInxO3-delta for x=0.50, and that the maximum water uptake occurs below 300 degrees C. Rietveld analysis of the room temperature neutron powder diffraction (NPD) data confirmed the average cubic symmetry (space group Pm-3m), and an expansion of the unit cell parameter after the hydration reaction. The strong O-H stretch band, 2500-3500 cm(-1), in the infrared absorbance spectrum clearly manifests the presence of protons in the hydrated material. Proton conductivity of hydrated BaZr1-xInxO3-delta, x=0.75 was investigated during heating and cooling cycles under dry argon atmosphere. The total conductivity during the heating cycle was nearly two orders of magnitude greater than that of cooling cycle at 300 degrees C, whilst these values were similar at higher temperatures i.e. T > 600 degrees C.

  • 9.
    Ainla, Alar
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry.
    Brandell, Daniel
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry, Structural Chemistry.
    Nafion (R)-polybenzimidazole (PBI) composite membranes for DMFC applications2007In: Solid State Ionics, ISSN 0167-2738, E-ISSN 1872-7689, Vol. 178, no 7-10, p. 581-585Article in journal (Refereed)
    Abstract [en]

    Nafion®–PBI composites were prepared by diffusing synthesized PBI from solution phase into Nafion® membranes, using different concentrations and drying temperatures. In some cases, Nafion® was treated with diethyl amine to screen the –SO3H groups and thereby avoid the strong acid–base interactions between the polymers during diffusion. The presence of PBI in the membranes was characterized with FT–IR spectroscopy. The performance of the membranes was studied by in-plane conductivity and methanol permeability. The performance ratio (the ratio between conductivity and methanol permeability compared to Nafion®) increased by up to 50% for the composite membranes compared to Nafion®.

  • 10.
    Akhtar, Sultan
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Experimental Physics.
    Rubino, Stefano
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Experimental Physics.
    Jansson, Ulf
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry.
    Yang, W.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Biochemistry and Organic Chemistry.
    Grennberg, Helena
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Biochemistry and Organic Chemistry.
    Strömberg, Mattias
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Nanotechnology and Functional Materials.
    Strömme, Maria
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Nanotechnology and Functional Materials.
    Leifer, Klaus
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Experimental Physics.
    Visualization of functionalization of nano-particles and graphene in the TEM2010In: Advanced Materials Workshop 2010, 2010Conference paper (Refereed)
    Abstract [en]

    Recently, the activity on functionalized nano-objects has strongly increased. Yet, there are, to our knowledge no techniques available that visualize the attachment of molecules to nano-entities such as nanoparticles and graphene. In this work, we show a methodology to analyse the attachment of molecules to nanoparticles and graphene. The difficulty of such transmission electron microscopy (TEM) characterization consists in the high beam sensitivity of these nanoobjects. We employed a high resolution- as well as diffraction contrast-imaging methods to characterize graphene. First, we have developed a method to measure the thickness of free-standing graphene-like layers. The refinement of these imaging techniques enabled the imaging of functionalized C60 (fullerene) on top of a few-layer graphene flake by TEM. We also developed a methodology to visualize the attachment of functionalized gold and magnetic nanoparticles (different sizes) to nonstained and unlabeled single strand DNA-coils. This technique can be used to understand the interaction of a large variety of functionalized nanoparticles with their solution environment and/or macromolecular structures for their large applications.

  • 11. Alami, J.
    et al.
    Eklund, P.
    Emmerlich, J.
    Wilhelmsson, Ola
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry, Inorganic Chemistry.
    Jansson, Ulf
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry, Inorganic Chemistry.
    Högberg, H.
    Hultman, L.
    Helmersson, U.
    High-power impulse magnetron sputtering of Ti–Si–C thin films from a Ti3SiC2 compound target2006In: Thin Solids Films, ISSN 0040-6090, Vol. 515, no 4, p. 1731-1736Article in journal (Refereed)
    Abstract [en]

    We have deposited Ti–Si–C thin films using high-power impulse magnetron sputtering (HIPIMS) from a Ti3SiC2 compound target. The as-deposited films were composite materials with TiC as the main crystalline constituent. X-ray diffraction and photoelectron spectroscopy indicated that they also contained amorphous SiC, and for films deposited on inclined substrates, crystalline Ti5Si3Cx. The film morphology was dense and flat, while films deposited with direct-current magnetron sputtering under comparable conditions were rough and porous. We show that, due to the high degree of ionization of the sputtered species obtained in HIPIMS, the film composition, in particular the C content, depends on substrate inclination angle and Ar process pressure.

  • 12. Alfredsson, M
    et al.
    Hermansson, Kersti
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry, Structural Chemistry. strukturkemi.
    Hartree-Fock and DFT calculations of quadrupole coupling constants in water clusters and ice1999In: CHEMICAL PHYSICS, ISSN 0301-0104, Vol. 242, no 2, p. 161-175Article in journal (Other scientific)
    Abstract [en]

    Periodic ab initio calculations of the O-17 and H-2 quadrupole coupling constants (QCC) and their shifts have been performed for ice VIII and ice IX. Cluster calculations were done for smaller water clusters and chains. The ice Vm crystal structure was op

  • 13.
    Alfredsson, M
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry, Structural Chemistry.
    Hermansson, Kersti
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry, Structural Chemistry. strukturkemi.
    OH frequency calculations for the hydroxylated MgO(001) surface2002In: Molecular Simulation, Vol. 28, p. 663-Article in journal (Refereed)
  • 14.
    Alfredsson, M
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry, Structural Chemistry. strukturkemi.
    Hermansson, Kersti
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry, Structural Chemistry. strukturkemi.
    Dovesi, R
    Periodic ab initio calculations of the spontaneous polarisation in ferroelectric NaNO2(s).2002In: Phys. Chem. Chem.Phys., p. 4204-Article in journal (Refereed)
  • 15. Alfredsson, Maria
    et al.
    Ojamae, Lars
    Hermansson, Kersti
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry, Structural Chemistry. strukturkemi.
    A comparison of Hartree-Fock, MP2, and DFT results for the HCN dimer and crystal1996In: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Vol. 60, no 3, p. 767-777Article in journal (Refereed)
    Abstract [en]

    A number of hydrogen-bond related quantities-geometries, interaction energies, dipole moments, dipole moment derivatives, and harmonic vibrational frequencies-were calculated at the Hartree-Fock, MP2, and different DFT levels for the HCN dimer and the pe

  • 16.
    Alm, Oscar
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry.
    Heterogeneous Photolytic Synthesis of Nanoparticles2007Doctoral thesis, comprehensive summary (Other academic)
    Abstract [en]

    Nanoparticles of iron, cobalt and tungsten oxide were synthesised by photolytic laser assisted chemical vapour deposition (LCVD). An excimer laser (operating at 193 nm) was used as an excitation source. The LCVD process, was monitored in situ by optical emission spectroscopy (OES). The synthesised particles were further analysed using transmission electron spectroscopy (TEM), X-ray diffraction (XRD), high resolution scanning electron microscopy (HRSEM), X-ray fluorescence spectroscopy (XRF), X-ray photoelectron spectroscopy (XPS) and Raman spectroscopy.

    Iron and cobalt single crystalline nanoparticles were synthesized using ferrocene and cobaltocene precursors. The diameter of the particles could be tailored by the experimental parameters (e.g., partial pressure and laser power) and were in the range 1 - 50 nm in diameter. In both cases, the particles were covered by a carbon shell, typically 7 nm thick. A thin graphitic layer was observed at the interface metal-carbon. Amorphous carbon was deposited on top of the graphitic carbon. Particle temperature, reaching the boiling point of the respective metal, was observed by OES of the thermal emission during the laser-induced particle formation process (and subsequent heating). Both bcc and fcc Fe phases were formed, both hcp and fcc for the Co phases. Size dependent magnetic properties were observed using superconducting quantum interference device (SQUID) measurements, where super-paramagnetic magnetic domains dominated for d < 10 nm. The iron particles were further processed, whereby the amorphous shell was removed by refluxing in nitric acid. In a subsequent step, the graphitic surface was functionalized by attaching an octyl ester, rendering the particles hydrophobic.

    Tungsten oxides were synthesized from combinations of WF6/H2/O2 as precursors. No particles could be deposited if H2 was removed from the gas-mixture. The as-deposited oxide nanoparticle film was amorphous. A monoclinic WO3 particle film could be achieved by annealing the amorphous oxide. Above 400°C, the oxide particles increased in size from ca. 20 nm to 60 nm through coalescence. The gas-sensing properties of the tungsten oxide were tested by conductance measurements using H2S as analyte. The sensitivity of the amorphous oxide nanoparticle film was found to be superior to that of a crystalline oxide nanoparticle film.

  • 17.
    Alm, Oscar
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry, Inorganic Chemistry. Technology, Department of Engineering Sciences, Solid State Physics. oorganisk kemi.
    Landström, Lars
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry, Inorganic Chemistry. Technology, Department of Engineering Sciences, Solid State Physics. oorganisk kemi.
    Boman, Mats
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry, Inorganic Chemistry. Technology, Department of Engineering Sciences, Solid State Physics. oorganisk kemi.
    Granqvist, Claes-Göran
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Technology, Department of Engineering Sciences. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry, Inorganic Chemistry. Technology, Department of Engineering Sciences, Solid State Physics. Fasta tillståndets fysik.
    Heszler, Peter
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Technology, Department of Engineering Sciences. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry, Inorganic Chemistry. Technology, Department of Engineering Sciences, Solid State Physics. Fasta tillståndets fysik.
    Tungsten oxide nanoparticles synthesised by laser assisted homogeneous gas-phase nucleation2005In: Applied Surface Science, Vol. 247, no 1-4, p. 262-267Article in journal (Refereed)
    Abstract [en]

    Tungsten oxide nanoparticles were generated by excimer (ArF) laser assisted chemical vapor deposition from WF6/H2/O2/Ar gas mixtures. The deposited particles were characterized by X-ray diffraction, X-ray photoelectron spectroscopy, and transmission electron microscopy. The deposition rate as a function of the partial pressures of the reactants and of the laser fluence was measured by X-ray fluorescence spectroscopy. The mean diameter of the deposited tungsten oxide particles varied with the experimental parameters and was typically 23 nm. Particles with a higher degree of crystallinity were observed at a laser fluence exceeding 130 mJ/cm2, and X-ray amorphous particles were obtained below 110 mJ/cm2. The amorphous tungsten oxide had a stoichiometry ranging from WO2.7 to WO3. Deposits were formed only when hydrogen was present in the gas mixture.

  • 18.
    Amft, Martin
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Edvinsson, Tomas
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry, Inorganic Chemistry.
    Skorodumova, Natalia V.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
    Thermally Excited Vibrations in Copper, Silver, and Gold Trimers and Enhanced Binding of CO2010In: Journal of the American Chemical Society, ISSN 0002-7863, E-ISSN 1520-5126Article in journal (Other academic)
  • 19.
    Amira, Sami
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry.
    Classical and Car-Parrinello Molecular Dynamics Simulations of Polyvalent Metal Ions in Water2005Doctoral thesis, comprehensive summary (Other academic)
    Abstract [en]

    The aqueous solvation of metal ions is one of the long-standing and complex problems in chemistry, with implications for and applications in a broad range of biochemical and electrochemical systems, where water is the all-pervasive medium.

    This thesis describes computer simulations of Al3+(aq), Fe2+(aq), Fe3+(aq) and Cu2+(aq). Various aspects of the solvation of these polyvalent metal ions in water are addressed, at different levels of theory, using Car-Parrinello molecular dynamics, classical molecular dynamics and quantum-mechanical cluster calculations. Polyvalent metal ions are particularly interesting because of their large influence on the solvent structure, dynamics and thermodynamics, as well as on the properties of the individual solvent molecules. Polyvalent metal ions in aqueous solution also constitute a challenging subject for computer simulations since a sophisticated interaction model is needed to incorporate the large many-body effects.

    All the ion-water coordination figures in this thesis are octahedral, except in the Cu2+(aq) solution, where the ion is penta-coordinated with four equatorial neighbours in a plane and one axial neighbour located ~0.45 Å further out from the ion. The equatorial ion-water bonds have covalent character, while the axial water molecule is only electrostatically bound. For all the ions, the OD stretching frequencies of the first-shell water molecules are much more downshifted than in liquid water. In the case of Cu2+(aq), however, only the OD frequencies of the equatorial water molecules are downshifted with respect to bulk water whereas the OD frequencies of the axial water molecule are slightly upshifted.

    Various limitations of the Car-Parrinello molecular dynamics simulations have been explored and compared, such as finite system-size effects and shortcomings in the electronic structure calculations. The Car-Parrinello simulations are found to give reasonable descriptions of the polyvalent metal ions in aqueous solution.

    List of papers
    1. Derivation and evaluation of a flexible SPC model for liquid water
    Open this publication in new window or tab >>Derivation and evaluation of a flexible SPC model for liquid water
    2004 (English)In: Chemical Physics, ISSN 0301-0104, E-ISSN 1873-4421, Vol. 303, no 3, p. 372-334Article in journal (Refereed) Published
    Abstract [en]

    Molecular dynamics simulations of a new flexible water model are presented. The potential function is based on the simple point charge (SPC) model combined with an accurate experimental quartic intramolecular potential (CCL). This potential not only reproduces the key structural, dynamical and thermodynamical properties of liquid water, but also generates the correct values for both the absolute O–H vibrational frequency and the gas-to-liquid frequency shift. Thus, the model yields a value of ca. 3420 cm−1 for the peak maximum of the anharmonic OH stretching band for liquid water (experiment 3400 cm−1) and a corresponding gas-to-liquid downshift of −300 cm−1 (experiment −310 cm−1). The paper also emphasizes the importance of parameterizing correctly both the harmonic and anharmonic force constants in the gas-phase when developing flexible water models to be used in the liquid state.

    Keywords
    Molecular dynamics, Liquid water, SPC, Flexible
    National Category
    Inorganic Chemistry
    Identifiers
    urn:nbn:se:uu:diva-92887 (URN)10.1016/j.chemphys.2004.04.024 (DOI)
    Available from: 2005-04-07 Created: 2005-04-07 Last updated: 2017-12-14Bibliographically approved
    2. Molecular Dynamics simulation of Fe2+(aq) and Fe3+(aq)
    Open this publication in new window or tab >>Molecular Dynamics simulation of Fe2+(aq) and Fe3+(aq)
    2004 (English)In: Journal of Physical Chemistry B, ISSN 1520-6106, E-ISSN 1520-5207, Vol. 108, no 1, p. 496-502Article in journal (Refereed) Published
    Abstract [en]

    Molecular dynamics simulations of single-ion Fe2+(aq) and Fe3+(aq) solutions have been performed with two rigid-water models (SPC and SPC/E) and a newly constructed SPC-based flexible-water model (SPC+CCL). The SPC+CCL water model in combination with effective Fe2+ and Fe3+ ion-water potentials manages to reproduce many experimental structural and dynamical properties of the solutions. Special attention is given to the large ion-induced frequency shifts of the OH stretching bands, which are also well reproduced by the SPC+CCL model.

    National Category
    Inorganic Chemistry
    Identifiers
    urn:nbn:se:uu:diva-92888 (URN)10.1021/jp034855k (DOI)
    Available from: 2005-04-07 Created: 2005-04-07 Last updated: 2017-12-14Bibliographically approved
    3. Car-Parrinello Molecular Dynamics simulation of Fe3+(aq)
    Open this publication in new window or tab >>Car-Parrinello Molecular Dynamics simulation of Fe3+(aq)
    Show others...
    2005 (English)In: Journal of Physical Chemistry B, ISSN 1520-6106, E-ISSN 1520-5207, Vol. 109, no 29, p. 14235-14242Article in journal (Refereed) Published
    Abstract [en]

    The optimized geometry and energetic properties of Fe(D2O)n3+ clusters, with n = 4 and 6, have been studied with density-functional theory calculations and the BLYP functional, and the hydration of a single Fe3+ ion in a periodic box with 32 water molecules at room temperature has been studied with Car-Parrinello molecular dynamics and the same functional. We have compared the results from the CPMD simulation with classical MD simulations, using a flexible SPC-based water model and the same number of water molecules, to evaluate the relative strengths and weaknesses of the two MD methods. The classical MD simulations and the CPMD simulations both give Fe-water distances in good agreement with experiment, but for the intramolecular vibrations, the classical MD yields considerably better absolute frequencies and ion-induced frequency shifts. On the other hand, the CPMD method performs considerably better than the classical MD in describing the intramolecular geometry of the water molecule in the first hydration shell and the average first shell···second shell hydrogen-bond distance. Differences between the two methods are also found with respect to the second-shell water orientations. The effect of the small box size (32 vs 512 water molecules) was evaluated by comparing results from classical simulations using different box sizes; non-negligible effects are found for the ion-water distance and the tilt angles of the water molecules in the second hydration shell and for the O-D stretching vibrational frequencies of the water molecules in the first hydration shell.

    National Category
    Inorganic Chemistry
    Identifiers
    urn:nbn:se:uu:diva-92889 (URN)10.1021/jp050186u (DOI)
    Available from: 2005-04-07 Created: 2005-04-07 Last updated: 2017-12-14Bibliographically approved
    4. Distorted fivefold coordination of Cu2+(aq) from a Car-Parrinello Molecular Dynamics Simulation
    Open this publication in new window or tab >>Distorted fivefold coordination of Cu2+(aq) from a Car-Parrinello Molecular Dynamics Simulation
    2005 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 7, no 15, p. 2874-2880Article in journal (Refereed) Published
    Abstract [en]

    The solvation shell structure and dynamics of a single Cu2+ ion in a periodic box with 32 water molecules under ambient conditions has been investigated using Car–Parrinello molecular dynamics simulations in a time-window of 18 ps. Five-fold coordination with four equidistant equatorial water molecules at 2.00 and one axial water molecule at 2.45 from the Cu2+ ion is found. A hole without water molecules is found on the opposite side of the axial water. The ion–water bonding character for the equatorial water molecules is different from that of the axial water molecules, as shown by a localized orbital analysis of the electronic structure. Moreover, the calculated OD stretching vibrational band for the equatorial water molecules lies ca. 175 cm–1 below the axial-water band, in good agreement with experimental data. The equatorial-water band lies below, and the axial-water band above, the pure liquid D2O band, also in agreement with experimental data.

    National Category
    Inorganic Chemistry
    Identifiers
    urn:nbn:se:uu:diva-92890 (URN)10.1039/b502427g (DOI)
    Available from: 2005-04-07 Created: 2005-04-07 Last updated: 2017-12-14Bibliographically approved
    5. OD vibrations and hydration structure in an Al3+(aq) solution from a Car-Parrinello Molecular Dynamics Simulation
    Open this publication in new window or tab >>OD vibrations and hydration structure in an Al3+(aq) solution from a Car-Parrinello Molecular Dynamics Simulation
    2006 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 124, no 10, p. 104501-Article in journal (Refereed) Published
    Abstract [en]

    The optimized geometry, energetics, and vibrational properties of Al(D2O) clusters, with n=1,2,4, and 6, have been studied using plane waves, different local basis sets, different methodologies [density-functional theory, MP2, CCSD(T)], and different functionals (BLYP, PBE). Moreover, Car-Parrinello molecular-dynamics (MD) simulations using the BLYP functional, plane waves, and the Vanderbilt ultrasoft pseudopotentials have been performed for an aqueous Al3+ solution with 1 ion and 32 D2O molecules in a periodic box at room temperature, studied for 10 ps. The cluster calculations were performed to pinpoint possible shortcomings of the electronic structure description used in the Car-Parinello MD (CPMD) simulation. For the clusters, the hydration structure and interaction energies calculated with the `BLYP/plane-wave' approach agree well with high-level ab initio methods but the exchange-correlation functional introduces errors in the OD stretching frequencies (both in the absolute values and in the ion-induced shifts). For the aqueous solution, the CPMD simulation yields structural properties in good agreement with experimental data. The CPMD-simulated OD stretching vibrational band for the first-shell water molecules around Al3+ is strongly downshifted by the influence of the ion and is compared with experimental data from the literature. To make such a comparison meaningful, the influences of a number of systematic effects have been addressed, such as the exchange-correlation functional, the fictitious electron mass, anharmonicity effects, and the small box size in the simulation. Each of these factors (except the last one) is found to affect the OD frequency by 100 cm–1 or more. The final "corrected" frequencies agree with experiment within ~30 cm–1 for bulk water but are too little downshifted for the first-shell Al3+(aq) water molecules (by ~200 cm–1).

    National Category
    Inorganic Chemistry
    Identifiers
    urn:nbn:se:uu:diva-92891 (URN)10.1063/1.2131062 (DOI)
    Available from: 2005-04-07 Created: 2005-04-07 Last updated: 2017-12-14Bibliographically approved
  • 20.
    Amira, Sami
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry.
    Spångberg, Daniel
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry.
    Hermansson, Kersti
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry.
    Derivation and evaluation of a flexible SPC model for liquid water2004In: Chemical Physics, ISSN 0301-0104, E-ISSN 1873-4421, Vol. 303, no 3, p. 372-334Article in journal (Refereed)
    Abstract [en]

    Molecular dynamics simulations of a new flexible water model are presented. The potential function is based on the simple point charge (SPC) model combined with an accurate experimental quartic intramolecular potential (CCL). This potential not only reproduces the key structural, dynamical and thermodynamical properties of liquid water, but also generates the correct values for both the absolute O–H vibrational frequency and the gas-to-liquid frequency shift. Thus, the model yields a value of ca. 3420 cm−1 for the peak maximum of the anharmonic OH stretching band for liquid water (experiment 3400 cm−1) and a corresponding gas-to-liquid downshift of −300 cm−1 (experiment −310 cm−1). The paper also emphasizes the importance of parameterizing correctly both the harmonic and anharmonic force constants in the gas-phase when developing flexible water models to be used in the liquid state.

  • 21.
    Amira, Sami
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry.
    Spångberg, Daniel
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry.
    Hermansson, Kersti
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry.
    Distorted fivefold coordination of Cu2+(aq) from a Car-Parrinello Molecular Dynamics Simulation2005In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 7, no 15, p. 2874-2880Article in journal (Refereed)
    Abstract [en]

    The solvation shell structure and dynamics of a single Cu2+ ion in a periodic box with 32 water molecules under ambient conditions has been investigated using Car–Parrinello molecular dynamics simulations in a time-window of 18 ps. Five-fold coordination with four equidistant equatorial water molecules at 2.00 and one axial water molecule at 2.45 from the Cu2+ ion is found. A hole without water molecules is found on the opposite side of the axial water. The ion–water bonding character for the equatorial water molecules is different from that of the axial water molecules, as shown by a localized orbital analysis of the electronic structure. Moreover, the calculated OD stretching vibrational band for the equatorial water molecules lies ca. 175 cm–1 below the axial-water band, in good agreement with experimental data. The equatorial-water band lies below, and the axial-water band above, the pure liquid D2O band, also in agreement with experimental data.

  • 22.
    Amira, Sami
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry.
    Spångberg, Daniel
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry.
    Hermansson, Kersti
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry.
    OD vibrations and hydration structure in an Al3+(aq) solution from a Car-Parrinello Molecular Dynamics Simulation2006In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 124, no 10, p. 104501-Article in journal (Refereed)
    Abstract [en]

    The optimized geometry, energetics, and vibrational properties of Al(D2O) clusters, with n=1,2,4, and 6, have been studied using plane waves, different local basis sets, different methodologies [density-functional theory, MP2, CCSD(T)], and different functionals (BLYP, PBE). Moreover, Car-Parrinello molecular-dynamics (MD) simulations using the BLYP functional, plane waves, and the Vanderbilt ultrasoft pseudopotentials have been performed for an aqueous Al3+ solution with 1 ion and 32 D2O molecules in a periodic box at room temperature, studied for 10 ps. The cluster calculations were performed to pinpoint possible shortcomings of the electronic structure description used in the Car-Parinello MD (CPMD) simulation. For the clusters, the hydration structure and interaction energies calculated with the `BLYP/plane-wave' approach agree well with high-level ab initio methods but the exchange-correlation functional introduces errors in the OD stretching frequencies (both in the absolute values and in the ion-induced shifts). For the aqueous solution, the CPMD simulation yields structural properties in good agreement with experimental data. The CPMD-simulated OD stretching vibrational band for the first-shell water molecules around Al3+ is strongly downshifted by the influence of the ion and is compared with experimental data from the literature. To make such a comparison meaningful, the influences of a number of systematic effects have been addressed, such as the exchange-correlation functional, the fictitious electron mass, anharmonicity effects, and the small box size in the simulation. Each of these factors (except the last one) is found to affect the OD frequency by 100 cm–1 or more. The final "corrected" frequencies agree with experiment within ~30 cm–1 for bulk water but are too little downshifted for the first-shell Al3+(aq) water molecules (by ~200 cm–1).

  • 23.
    Amira, Sami
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry.
    Spångberg, Daniel
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry.
    Probst, Michael
    Hermansson, Kersti
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry.
    Molecular Dynamics simulation of Fe2+(aq) and Fe3+(aq)2004In: Journal of Physical Chemistry B, ISSN 1520-6106, E-ISSN 1520-5207, Vol. 108, no 1, p. 496-502Article in journal (Refereed)
    Abstract [en]

    Molecular dynamics simulations of single-ion Fe2+(aq) and Fe3+(aq) solutions have been performed with two rigid-water models (SPC and SPC/E) and a newly constructed SPC-based flexible-water model (SPC+CCL). The SPC+CCL water model in combination with effective Fe2+ and Fe3+ ion-water potentials manages to reproduce many experimental structural and dynamical properties of the solutions. Special attention is given to the large ion-induced frequency shifts of the OH stretching bands, which are also well reproduced by the SPC+CCL model.

  • 24.
    Amira, Sami
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry.
    Spångberg, Daniel
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry.
    Zelin, Viktor
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry.
    Probst, Michael
    Hermansson, Kersti
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry.
    Car-Parrinello Molecular Dynamics simulation of Fe3+(aq)2005In: Journal of Physical Chemistry B, ISSN 1520-6106, E-ISSN 1520-5207, Vol. 109, no 29, p. 14235-14242Article in journal (Refereed)
    Abstract [en]

    The optimized geometry and energetic properties of Fe(D2O)n3+ clusters, with n = 4 and 6, have been studied with density-functional theory calculations and the BLYP functional, and the hydration of a single Fe3+ ion in a periodic box with 32 water molecules at room temperature has been studied with Car-Parrinello molecular dynamics and the same functional. We have compared the results from the CPMD simulation with classical MD simulations, using a flexible SPC-based water model and the same number of water molecules, to evaluate the relative strengths and weaknesses of the two MD methods. The classical MD simulations and the CPMD simulations both give Fe-water distances in good agreement with experiment, but for the intramolecular vibrations, the classical MD yields considerably better absolute frequencies and ion-induced frequency shifts. On the other hand, the CPMD method performs considerably better than the classical MD in describing the intramolecular geometry of the water molecule in the first hydration shell and the average first shell···second shell hydrogen-bond distance. Differences between the two methods are also found with respect to the second-shell water orientations. The effect of the small box size (32 vs 512 water molecules) was evaluated by comparing results from classical simulations using different box sizes; non-negligible effects are found for the ion-water distance and the tilt angles of the water molecules in the second hydration shell and for the O-D stretching vibrational frequencies of the water molecules in the first hydration shell.

  • 25. Ananta, M
    et al.
    Aulin, Cecilia
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry, Polymer Chemistry.
    Hilborn, Jöns
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry, Polymer Chemistry.
    Aibibu, Dilibaier
    Houis, Stéphanie
    Brown, Robert A.
    Mudera, Vivek
    A Poly(Lactic Acid-Co-Caprolactone)–Collagen Hybrid for Tissue Engineering Applications2009In: Tissue engineering Part A, ISSN 1937-3341, Vol. 15, no 7, p. 1667-1675Article in journal (Refereed)
    Abstract [en]

     A biodegradable hybrid scaffold consisting of a synthetic polymer,   poly(lactic acid-co-caprolactone) (PLACL), and a naturally derived   polymer, collagen, was constructed by plastic compressing hyperhydrated  collagen gels onto a flat warp-knitted PLACL mesh. The collagen   compaction process was characterized, and it was found that the duration, rather than the applied load under the test conditions in the  plastic compression, was the determining factor of the collagen and cell density in the cell-carrying component. Cells were spatially   distributed in three different setups and statically cultured for a   period of 7 days. Short-term biocompatibility of the hybrid construct   was quantitatively assessed with AlamarBlue and qualitatively with   fluorescence staining and confocal microscopy. No significant cell   death was observed after the plastic compression of the interstitial   equivalents, confirming previous reports of good cell viability   retention. The interstitial, epithelial, and composite tissue   equivalents showed no macroscopic signs of contraction and good cell   proliferation with a two- to threefold increase in cell number over 7   days. Quantitative analysis showed a homogenous cell distribution and   good biocompatibility. The results indicate that viable and proliferating multilayered tissue equivalents can be engineered using   the PLACL-collagen hybrid construct in the space of several hours.

  • 26. Ananta, M.
    et al.
    Hilborn, Jöns
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry, Polymer Chemistry.
    Aibibu, D.
    Brown, R. A.
    Mudera, V.
    A Novel Poly(L-Lactide-co-e-Caprolactone)-Collagen Hybrid Construct for Application in Tissue Engineering2007In: Termis-EU Meeting Abstracts, London, UK September 4-7 2007: [Published in Tissue Engineering, vol. 13, nr. 7], Mary Ann Liebert Inc. , 2007, p. 1637-1637Conference paper (Other academic)
    Abstract [en]

    A biodegradable hybrid construct consisting of a slow degrading poly(L-lactide-co-e-caprolactone) (PLA-e-CL) knitted mesh, plastically compressed (1) between two collagen gels was fabricated and tested in vitro for tissue engineering applications. The polymer mesh was incorporated to give greater mechanical stability to the compressed collagen scaffolds.

    The hybrid construct was characterized for fluid (weight) loss and cell viability during compression and mechanical properties.

    Hybrid constructs embedded and surface layered with human dermal

    fibroblasts (2, Eþ5 per 5 ml) were cultured for up to one week

    in static culture. Quantitative and qualitative data on cell viability

    and proliferation were obtained.

    It was found that the fluid (weight) loss in plastic compression

    of the hybrid construct was time dependent and not weight dependent

    at an applied load of 240 grams. No significant cell death

    was observed during the plastic compression process and a homogenous

    cell distribution was achieved. One week of static culture

    showed that the cultivated hybrid construct retained its

    mechanical properties with no evidence of degradation, and cells

    inside the constructs as well as layered on top of the constructs

    proliferated.

    We found the PLA-e-CL-Collagen hybrid construct a useful

    three-dimensional scaffold for tissue engineering of stratified tissues

    and potential applications in bladder wall, blood vessels and

    skin are currently being explored.

  • 27.
    Andersson, AM
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry, Structural Chemistry. strukturkemi.
    Edström, Kristina
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry, Structural Chemistry. strukturkemi.
    Chemical Composition and Morphology of the Elevated Temperature SEI-layer on Graphite2001In: J. Electrochem. Soc., Vol. 148, p. A1100-Article in journal (Refereed)
  • 28.
    Andersson, A.M
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry, Structural Chemistry. strukturkemi.
    Edström, Kristina
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry, Structural Chemistry. strukturkemi.
    Thomas, John Oswald
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry, Structural Chemistry. strukturkemi.
    Characterisation of the ambient and elevated temperature performance of a graphite electrode1999In: JOURNAL OF POWER SOURCES, ISSN 0378-7753, Vol. 82, p. 8-12Article in journal (Refereed)
    Abstract [en]

    Thermal stability of the SEI layer on graphite in < Li(liquid electrolyte)graphite > half-cells has been investigated. DSC measurements reveal a two-stage exothermal reaction. The first, corresponding to a breakdown of the SEI layer, begins at 58 degrees

  • 29.
    Andersson, A.M.
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry, Structural Chemistry. strukturkemi.
    Herstedt, Marie
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry, Structural Chemistry. strukturkemi.
    Bishop, A.
    Edström, Kristina
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry, Structural Chemistry. strukturkemi.
    The influence of lithium salt on the interfacial reactions controlling the thermal stability of graphite anodes2002In: Electrochim. Acta, Vol. 47, p. 1885-Article in journal (Refereed)
  • 30.
    Andersson, Anna
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry.
    Surface Phenomena in Li-Ion Batteries2001Doctoral thesis, comprehensive summary (Other academic)
    Abstract [en]

    The formation of surface films on electrodes in contact with non-aqueous electrolytes in lithium-ion batteries has a vital impact on battery performance. A basic understanding of such films is essential to the development of next-generation power sources. The surface chemistry, morphology and thermal stability of two typical anode and cathode materials, graphite and LiNi0.8Co0.2O2, have here been evaluated by X-ray photoelectron spectroscopy (XPS), X-ray diffraction, scanning electron microscopy and differential scanning calorimetry, and placed in relation to the electrochemical performance of the electrodes.

    Chemical and morphological information on electrochemically formed graphite surface films has been obtained accurately by combining XPS measurements with Ar+ ion etching. An improved picture of the spatial organisation, including thickness determination of the surface film and characterisation of individual component species, has been established by a novel sputtering calibration procedure. The stability of the surface films has been shown to depend strongly on temperature and choice of lithium salt. Decomposition products from elevated-temperature storage in different electrolyte systems were identified and coupled to effects such as capacity loss and increase in electrode resistance. Different decomposition mechanisms are proposed for surface films formed in electrolytes containing LiBF4, LiPF6, LiN(SO2CF3)2 and LiCF3SO3 salts.

    Surface film formation due to electrolyte decomposition has been confirmed on LiNi0.8Co0.2O2 positive electrodes. An overall surface-layer increase with temperature has been identified and provides an explanation for the impedance increase the material experiences on elevated-temperature storage.

    Surface phenomena are clearly major factors to consider in selecting materials for practical Li-ion batteries.

  • 31.
    Andersson, Anna M
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry.
    Henningsson, Anders
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
    Siegbahn, Hans
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
    Jansson, Ulf
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry.
    Edström, Kristina
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Structural Chemistry.
    Electrochemically lithiated graphite characterised by photoelectron spectroscopy2003In: Journal of Power Sources, ISSN 0378-7753, E-ISSN 1873-2755, Vol. 119-121, p. 522-527Article in journal (Refereed)
    Abstract [en]

    X-ray photoelectron spectroscopy (XPS) has been used to study the depth profile of the solid–electrolyte interphase (SEI) formed on a graphite powder electrode in a Li-ion battery. The morphology of the SEI-layer, formed in a 1 M LiBF4 EC/DMC 2:1 solution, consists of a 900 Å porous layer of polymers (polyethylene oxide) and a 15–20 Å thin layer of Li2CO3 and LiBF4 reduction–decomposition products. Embedded LiF crystals as large as 0.2 μm were found in the polymer matrix. LiOH and Li2O are not major components on the surface but rather found as a consequence of sputter-related reactions. Monochromatised Al Kα XPS-analysis based on the calibration of Ar+ ion sputtering of model compounds combined with a depth profile analysis based on energy tuning of synchrotron XPS can describe the highly complex composition and morphology of the SEI-layer.

  • 32. Andersson, Anna M
    et al.
    Herstedt, Marie
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry.
    Bishop, Andrea G
    Edström, Kristina
    The influence of lithium salt on the interfacial reactions controlling the thermal stability of graphite anodes2002In: Electrochimica Acta, ISSN 0013-4686, Vol. 47, no 12, p. 1847-2024Article in journal (Refereed)
  • 33.
    Andersson, A.S.
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry. strukturkemi. Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry, Structural Chemistry.
    Kalska, B
    Jönsson, P
    Häggström, L
    Nordblad, P
    Tellgren, Roland
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry. strukturkemi. Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry, Structural Chemistry.
    Thomas, John Oswald
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry. strukturkemi. Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry, Structural Chemistry.
    The magnetic structure and properties of rhombohedral Li3Fe2(PO4)3.2000In: J. Mater. Chem., Vol. 10, p. 2542-Article in journal (Refereed)
  • 34.
    Andersson, A.S.
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry, Structural Chemistry. strukturkemi.
    Thomas, John Oswald
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry, Structural Chemistry. strukturkemi.
    The source of first-cycle capasity loss in LiFePO4.2001In: J. Power Sources, Vol. 97-98, p. 498-Article in journal (Refereed)
  • 35.
    Andersson, A.S.
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry, Structural Chemistry. strukturkemi.
    Thomas, John Oswald
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry, Structural Chemistry. strukturkemi.
    Kalska, B
    Häggström, L
    Lithium extraction/insertion in LiFePO4: an XRD and Mössbauer spectroscopy Study.2000In: Solid State Ionics, Vol. 130, p. 41-Article in journal (Refereed)
  • 36.
    Andersson, Gabriella
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
    Björck, Matts
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
    Lidbaum, Hans
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Applied Materials Sciences.
    Sanyal, Biplab
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
    Chacon, Cyril
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
    Zlotea, Claudia
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry.
    Valizadeh, Sima
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Applied Materials Sciences.
    Structure of Fe-Co/Pt(001) superlattices: a realization of tetragonal Fe-Co alloys2007In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 19, no 1, p. 016008-Article in journal (Refereed)
    Abstract [en]

    The structural properties of a tetragonally distorted Fe1-xCox alloy, in the form of Fe1-xCox/Pt(001) superlattices with x = 0.64, have been investigated experimentally. The study follows recent theoretical predictions on the enhanced uniaxial magnetocrystalline anisotropy of such alloys with specific combinations of chemical composition and tetragonal distortion. The ratio between out-of-plane and in-plane lattice parameters in the Fe0.36Co0.64 layers, c/a, was found to vary between 1.18 and 1.31, depending on the thickness ratio between the alloy and the spacer. This covered the range of interest c/a = 1.20-1.25 in the previous calculations and should be compared to c/a = 1 in the original bcc alloy lattice. Simulations of x-ray diffraction patterns as well as density functional calculations support the derivation of the Fe0.36Co0.64 lattice parameters.

  • 37.
    Andersson, Gabriella
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics III.
    Burkert, Till
    Warnicke, Peter
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Physics.
    Björck, Matts
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics III.
    Sanyal, Biplab
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Theoretical Magnetism.
    Chacon, Cyril
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
    Zlotea, Claudia
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry.
    Nordström, Lars
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Theoretical Magnetism.
    Nordblad, Per
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Solid State Physics.
    Eriksson, Olle
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Theoretical Magnetism.
    Perpendicular magnetocrystalline anisotropy in tetragonally distorted Fe-Co alloys2006In: Physical Review Letters, ISSN 0031-9007, E-ISSN 1079-7114, Vol. 96, no 3, article id 037205Article in journal (Refereed)
    Abstract [en]

    We report on the experimental realization of tetragonal Fe-Co alloys as a constituent of Fe(0.36)Co(0.64)/Pt superlattices with huge perpendicular magnetocrystalline anisotropy energy, reaching 210 mu eV/atom, and a saturation magnetization of 2.5 mu(B)/atom at 40 K, in qualitative agreement with theoretical predictions. At room temperature the corresponding values 150 mu eV/atom and 2.2 mu(B)/atom are achieved. This suggests that Fe-Co alloys with carefully chosen combinations of composition and distortion are good candidates for high-density perpendicular storage materials.

  • 38.
    Andersson, Staffan
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Physics Didactics.
    Andersson Chronholm, Jannika
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Physics Didactics.
    Jakobsson, Tobias
    Uppsala University, Disciplinary Domain of Science and Technology, Biology, Biology Education Centre.
    Larsson, Johan
    Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Physics Didactics.
    Sjöström, Håkan
    Uppsala University, Disciplinary Domain of Science and Technology, Earth Sciences, Department of Earth Sciences, Solid Earth Geology.
    Koyi, Hemin
    Uppsala University, Disciplinary Domain of Science and Technology, Earth Sciences, Department of Earth Sciences, Solid Earth Geology.
    Eriksson, Anders
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry, Structural Chemistry.
    Elmgren, Maja
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry.
    Rangordningsövningar i naturvetenskap2011Book (Other academic)
  • 39. Andjelkovic, K
    et al.
    Höwing, Jonas
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry, Structural Chemistry. strukturkemi.
    Tellgren, Roland
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry, Structural Chemistry. strukturkemi.
    Jeremic, D
    Ivanovic-Burmazovic, I
    Sladic, D
    Synthesis and Structural Characterization of the Co(III) Complex with 2'-[1-(2-Pyridinyl)-Ethylidene]-Oxamohydrazide (Hapsox): The Crystal Structure of Bis-{2'-[1-(2-Pyridinyl)-Ethylidene]-Oxamohydrazido}Cobalt(III) Perchlorate, [Co(apsox)2]ClO42003In: J. Coord. Chem., Vol. 56, no 7, p. 611-622Article in journal (Refereed)
  • 40. Andjelkovic, K
    et al.
    Jakovljevic, G
    Zlatovic, M
    Tesic, Z
    Sladic, D
    Höwing, Jonas
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry, Structural Chemistry. strukturkemi.
    Tellgren, Roland
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry, Structural Chemistry. strukturkemi.
    Synthesis and Characterization of Zinc(II), Palladium (II) and Platinum (II) Complex2004In: Journal of the Serbian Chemical Society, Vol. 69, no 8-9, p. 651-660Article in journal (Refereed)
  • 41. Andjelkovic, Katarina
    et al.
    Höwing, Jonas
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry, Structural Chemistry. strukturkemi.
    Tellgren, Roland
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry, Structural Chemistry. strukturkemi.
    Jeremić, Dejan
    Ivanović-Burmazović, Ivana
    Sladić, Dušan
    Synthesis and Structural Characterization of the Co(III) Complex with 2'-[1-(2-Pyridinyl)-Ethylidene]-Oxamohydrazide (Hapsox): the Crystal Structure of Bis-{2'-[1-(2-Pyridinyl)-Ethylidene]-Oxamohydrazido} Cobalt(III) Perchlorate, [Co(apsox)2]ClO42003In: Journal of Coordination Chemistry, Vol. 56, no 7, p. 611-622Article in journal (Refereed)
    Abstract [en]

    The synthesis of a novel ligand 2′-[1-(2-pyridinyl)-ethylidene]-oxamohydrazide (Hapsox), from a series of 2-acetylpyridine acylhydrazones, and its complex with Co(III), which is the first in this series of complexes are described. Both the ligand and the complex were characterized by elemental analysis, IR, 1H-NMR, and 13C-NMR spectra, and the structure of the complex [Co(apsox)2]ClO4 was determined by X-ray structural analysis. It was established that [Co(apsox)2]ClO4 has an octahedral geometry with two tridentate apsox ligands in monoanionic form. Structural characteristics, lengths of the bonds, and angles between the bonds were typical for Co(III) complexes of distorted octahedral geometry. Both direct and template synthesis afforded the same geometrical isomer of the complex with two apsox ligands meridionally bound to the central metal ion, even in the case when equimolar quantities of Co(ClO4)2 and Hapsox were applied.

  • 42.
    André, Benny
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Applied Materials Sciences.
    Lewin, Erik
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry, Inorganic Chemistry.
    Jansson, Ulf
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry, Inorganic Chemistry.
    Wiklund, Urban
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Applied Materials Sciences.
    Friction and contact resistance of nanocomposite Ti-Ni-C coatings2011In: Wear, ISSN 0043-1648, E-ISSN 1873-2577, Vol. 270, no 9-10, p. 555-566Article in journal (Refereed)
    Abstract [en]

    Ceramic nanocomposite coatings in the Ti-Ni-C were deposited using PVD and studied with respect to tribological properties and contact resistance. It was shown that coatings could be deposited combining of a low contact resistance and a low friction coefficient against silver, making them suitable for use in high performance electrical contacts.Nine coatings with different amounts of C and Ni were deposited. Coatings on flat Ni plated copper substrates were tested in a tribological ball-on-disc setup against ball bearing steel balls. Depending on primarily the amount of carbon the coatings showed very different friction coefficient and wear rate. The coatings were also deposited on cylindrical Ni plated copper substrates. Using geometrically identical silver plated cylinders as counter surface these were evaluated in a test setup better resembling a real life electrical contact. For most coatings a low electrical contact resistance was measured. The evolution of friction coefficient and contact resistance was correlated to wear marks and contact tracks, with their generated tribofilms, as examined after testing using electron microscopy, Raman spectroscopy and X-ray photoelectron spectroscopy.

  • 43.
    André, Benny
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Applied Materials Sciences.
    Lewin, Erik
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry.
    Lindquist, Mattias
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Applied Materials Sciences.
    Jansson, Ulf
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry.
    Wiklund, Urban
    Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Applied Materials Sciences.
    Tribological testing of ceramic coatings boosted for low friction and for use in electrical contacts2008Conference paper (Refereed)
  • 44. Antic, B
    et al.
    Rodic, D
    Tellgren, Roland
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry, Structural Chemistry. strukturkemi.
    Rundlöf, Håkan
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry, Structural Chemistry. strukturkemi.
    Neutron diffraction study of the magnetic and structure properties of Co2.50Sb0.50O4 spinel.2000In: Magn. and Magn. Mat., Vol. 219, p. 41-Article in journal (Refereed)
  • 45. Armstrong, A Robert
    et al.
    Bruce, Peter G.
    Gustafsson, Torbjörn
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry, Structural Chemistry.
    Thomas, Josh
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry, Structural Chemistry.
    The Li-ion extraction/re-insertion mechanism in Li2FeSiO42009In: Lithium Battery Discussion Electrode Materials, Bordeaux-Arcachon, France, 20-25 September 2009, 2009, p. O32-Conference paper (Refereed)
  • 46. Arnander, Claes
    et al.
    Westermark, Anders
    Veltheim, Riikka
    Docherty-Skogh, Ann-Charlotte
    Hilborn, Jöns
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry, Polymer Chemistry. polymerkemi.
    Engstrand, Thomas
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry. Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry, Polymer Chemistry. polymerkemi.
    Three-Dimensional Technology and Bone Morphogenetic Protein in Frontal Bone Reconstruction2006In: Journal of Craniofacial Surgery, Vol. 17, no 2, p. 275-279Article in journal (Refereed)
    Abstract [en]

    Osteoinductive bone morphogenetic proteins (BMPs) may be used in humans to facilitate healing of bony defects. The effect of different BMPs is, as with many other growth factors, highly dependent on the delivery vehicle. Bovine type I collagen is currently used in the clinical setting as a carrier and has been approved in several countries for human use. Here, we report the reconstruction of a frontal bone defect using heparin together with bovine type I collagen, hyaluronic acid, and fibrin as vehicles for BMP-2. A bony structure was created on the back of the patient by treating the latissimus dorsi muscle with the growth factor. A polyamide mold was used as a template to achieve the desired shape. The bone structure was transplanted into the defect site via microsurgical techniques. Although the prefabricated bone was not large enough tocover the entire frontal defect, the reconstruction was completed by using an additional cranial implant.

  • 47.
    Arvidsson, Igor
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry.
    Theoretical Investigations of Boron Related Materials Using DFT2007Doctoral thesis, comprehensive summary (Other academic)
    Abstract [en]

    In the history of Chemistry, materials chemists have developed their ideas mainly by doing experiments in laboratories. The underlying motivation for this laboratory work has generally been pure curiosity or the ambition to find a solution to a specific problem. Minor changes in the composition or structure of a material can cause major changes in its properties. The development of powerful computers has now opened up the possibility to calculate properties of new materials using quantum mechanical methods.

    The Chemistry of different boron-related materials has been evaluated in this thesis by Density Functional Theory (DFT). Cubic boron nitride (c-BN) is a most interesting material for the microelectronics and tool industry. During thin film deposition of c-BN, several problems arise which most often result in unwanted BN isomorphs. Chemical processes at the (110) and (111) surface of c-BN have been investigated in order to shed light upon some of these complex processes. Typically adsorption energies and surface reconstruction were found to differ significantly between the two surfaces.

    Other materials investigated are layered transition-metal diborides (MeB2). Incorporation of transition-metal atoms into elemental boron in its most fundamental structure, ά-boron, has also been investigated. The calculations on MeB2 focused on the stability of the planar compared to the puckered structure of MeB2. Stability was investigated by calculating Density of States (DOS) and bond populations. Deviations in the cell parameters from their ideal values were also considered.

    A separate project concerned reactivity of the TiB2(001) surface. Molecular and dissociated adsorption energies and adsorption geometries were calculated for H2, H2O and O2. It was concluded that the titanium surface was more reactive than the boron surface and that the adsorption energies were comparable to or stronger than other well known surface-active compounds like TiO2.

    List of papers
    1. Solid solutions of 3d-metal atoms in boron icosahedra, a structural and energetic investigation
    Open this publication in new window or tab >>Solid solutions of 3d-metal atoms in boron icosahedra, a structural and energetic investigation
    Manuscript (Other academic)
    Identifiers
    urn:nbn:se:uu:diva-95897 (URN)
    Available from: 2007-04-25 Created: 2007-04-25 Last updated: 2010-01-13Bibliographically approved
    2. Adsorption of H, NHx, BHx and BBrx on a (110) surface of c-BN: A quantum-mechanical DFT study
    Open this publication in new window or tab >>Adsorption of H, NHx, BHx and BBrx on a (110) surface of c-BN: A quantum-mechanical DFT study
    2007 (English)In: Diamond and related materials, ISSN 0925-9635, E-ISSN 1879-0062, Vol. 16, no 1, p. 131-137Article in journal (Refereed) Published
    Abstract [en]

    The adsorption of H, NHx, BHx and BBrx (x = 1, 2 and 3) on hydrogen-terminated (110) surfaces of c-BN has been investigated theoretically. Density Functional Theory (DFT) methods were used in order to study the adsorption processes of these different species on both nitrogen and boron sites at the surfaces. With one exception, all adsorption processes were found to be exothermic and in the order; BBr·  BH2· ≈H· > BH·  NH· ≈ BBr2· > NH2·  BH3· > NH3· > BBr3· for a nitrogen site, and NH2· > NH· > BBr· > H· > BH· > BH2· ≈ BBr2·  BBr3· ≈ NH3· ≈BH3· for a boron site. The exception was NH3 being bonded to a surface N site, for which the reaction was slightly endothermic. The various modeling parameters that were used in the calculations of these adsorption energies have been chosen by performing series of extensive test calculations, in which the effect of these parameters (e.g. template size, vacuum depth, atom constraints) on bond-strength have been carefully estimated. Moreover, a semi-empirical method has been evaluated with the purpose to study the usefulness of this type of method for the polar BN compound.

    Keywords
    DFT, Boron nitride, Adsorption, ALD
    National Category
    Chemical Sciences
    Identifiers
    urn:nbn:se:uu:diva-95898 (URN)10.1016/j.diamond.2006.04.015 (DOI)000243618000019 ()
    Available from: 2007-04-25 Created: 2007-04-25 Last updated: 2017-12-14Bibliographically approved
    3. Influence of Surface Terminating H and F on Structural c-BN Collapse
    Open this publication in new window or tab >>Influence of Surface Terminating H and F on Structural c-BN Collapse
    In: Thin Solid FilmsArticle in journal (Refereed) Submitted
    Identifiers
    urn:nbn:se:uu:diva-95899 (URN)
    Available from: 2007-04-25 Created: 2007-04-25Bibliographically approved
    4. Relative Stability Between Planar and Puckered Structures of 3d Metal Diborides: A Quantum Mechanical Study
    Open this publication in new window or tab >>Relative Stability Between Planar and Puckered Structures of 3d Metal Diborides: A Quantum Mechanical Study
    2007 (English)In: Journal of Physical ChemistryArticle in journal (Refereed) In press
    Identifiers
    urn:nbn:se:uu:diva-95900 (URN)
    Available from: 2007-04-25 Created: 2007-04-25 Last updated: 2014-01-24Bibliographically approved
    5. Reactivity of TiB2(001); adsorption studies of H2, H2O and O2
    Open this publication in new window or tab >>Reactivity of TiB2(001); adsorption studies of H2, H2O and O2
    In: Surface ScienceArticle in journal (Refereed) Submitted
    Identifiers
    urn:nbn:se:uu:diva-95901 (URN)
    Available from: 2007-04-25 Created: 2007-04-25Bibliographically approved
  • 48.
    Arvidsson, Igor
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry.
    Larsson, Karin
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry.
    Adsorption of H, NHx, BHx and BBrx on a (110) surface of c-BN: A quantum-mechanical DFT study2007In: Diamond and related materials, ISSN 0925-9635, E-ISSN 1879-0062, Vol. 16, no 1, p. 131-137Article in journal (Refereed)
    Abstract [en]

    The adsorption of H, NHx, BHx and BBrx (x = 1, 2 and 3) on hydrogen-terminated (110) surfaces of c-BN has been investigated theoretically. Density Functional Theory (DFT) methods were used in order to study the adsorption processes of these different species on both nitrogen and boron sites at the surfaces. With one exception, all adsorption processes were found to be exothermic and in the order; BBr·  BH2· ≈H· > BH·  NH· ≈ BBr2· > NH2·  BH3· > NH3· > BBr3· for a nitrogen site, and NH2· > NH· > BBr· > H· > BH· > BH2· ≈ BBr2·  BBr3· ≈ NH3· ≈BH3· for a boron site. The exception was NH3 being bonded to a surface N site, for which the reaction was slightly endothermic. The various modeling parameters that were used in the calculations of these adsorption energies have been chosen by performing series of extensive test calculations, in which the effect of these parameters (e.g. template size, vacuum depth, atom constraints) on bond-strength have been carefully estimated. Moreover, a semi-empirical method has been evaluated with the purpose to study the usefulness of this type of method for the polar BN compound.

  • 49.
    Arvidsson, Igor
    et al.
    Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Chemistry, Department of Materials Chemistry.
    Larsson, Karin
    Reactivity of TiB2(001); adsorption studies of H2, H2O and O2In: Surface ScienceArticle in journal (Refereed)
  • 50.
    Arvidsson, Igor
    et al.
    Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Materials Chemistry.
    Larsson, Karin
    Relative Stability Between Planar and Puckered Structures of 3d Metal Diborides: A Quantum Mechanical Study2007In: Journal of Physical ChemistryArticle in journal (Refereed)
1234567 1 - 50 of 1427
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