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Functionalization of graphane with alkali and alkaline-earth metals: An insulator-to-metallic transition
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
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2012 (English)In: Europhysics letters, ISSN 0295-5075, E-ISSN 1286-4854, Vol. 99, no 4, 47004- p.Article in journal (Refereed) Published
Abstract [en]

In view of interest in functionalized carbon nanostructures due to their potential applications in nanotechnology and nanoelectronics, we have performed a systematic and thorough density functional theory (DFT) study on the interaction of the elements in the first two groups of the periodic table with graphane (hydrogenated graphene) sheet. GGA approximation as employed in DFT has been used to study in detail the binding configuration, bond length, charge transfer and band gap of each of these adatoms doped graphane (CH) systems. To have a better understanding of the adatoms-CH interaction, different doping concentrations varying from 3.125% to 50% have been considered. A certain trend in binding strength, bond length and charge transfer has been found in the case of both alkali metal and alkaline-earth metal adatoms. In the case of alkali-metal adatoms at the low doping concentration of 3.125%, semiconductor behavior was found, whereas at doping higher than this the compound showed metallic behavior. In contrast, alkaline-earth metal-doped CH exhibited metallic behavior at all the doping concentrations. Copyright (C) EPLA, 2012

Place, publisher, year, edition, pages
2012. Vol. 99, no 4, 47004- p.
National Category
Natural Sciences
URN: urn:nbn:se:uu:diva-183905DOI: 10.1209/0295-5075/99/47004ISI: 000308376100023OAI: oai:DiVA.org:uu-183905DiVA: diva2:565378
Available from: 2012-11-07 Created: 2012-11-05 Last updated: 2014-01-08Bibliographically approved
In thesis
1. Structural, Electronic and Mechanical Properties of Advanced Functional Materials
Open this publication in new window or tab >>Structural, Electronic and Mechanical Properties of Advanced Functional Materials
2013 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

The search for alternate and renewable energy resources as well as the efficient use of energy and development of such systems that can help to save the energy consumption is needed because of exponential growth in world population, limited conventional fossil fuel resources, and to meet the increasing demand of clean and environment friendly substitutes. Hydrogen being the simplest, most abundant and clean energy carrier has the potential to fulfill some of these requirements provided the development of efficient, safe and durable systems for its production, storage and usage.

Chemical hydrides, complex hydrides and nanomaterials, where the hydrogen is either chemically bonded to the metal ions or physiosorbed, are the possible means to overcome the difficulties associated with the storage and usage of hydrogen at favorable conditions. We have studied the structural and electronic properties of some of the chemical hydrides, complex hydrides and functionalized nanostructures to understand the kinetics and thermodynamics of these materials.

Another active field relating to energy storage is rechargeable batteries. We have studied the detailed crystal and electronic structures of Li and Mg based cathode materials and calculated the average intercalation voltage of the corresponding batteries. We found that transition metal doped MgH2 nanocluster is a material to use efficiently not only in batteries but also in fuel-cell technologies.

MAX phases can be used to develop the systems to save the energy consumption. We have chosen one compound from each of all known types of MAX phases and analyzed the structural, electronic, and mechanical properties using the hybrid functional. We suggest that the proper treatment of correlation effects is important for the correct description of Cr2AlC and Cr2GeC by the good choice of Hubbard 'U' in DFT+U method.

Hydrogen is fascinating to physicists due to predicted possibility of metallization and high temperature superconductivity. On the basis of our ab initio molecular dynamics studies, we propose that the recent claim of conductive hydrogen by experiments might be explained by the diffusion of hydrogen at relevant pressure and temperature.

In this thesis we also present the studies of phase change memory materials, oxides and amorphization of oxide materials, spintronics and sulfide materials.

Place, publisher, year, edition, pages
Uppsala: Acta Universitatis Upsaliensis, 2013. 98 p.
Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, ISSN 1651-6214 ; 1062
DFT, Hydrogen storage, Rechargeable batteries, Amorphization, Electronic structure, Crystal strcuture, Molecular dynamics, Diffusion, Intercalation voltage, High pressure, MAX phases, Mechanical properties, Optical properties, Phase change memory, Spintronics, Magnetism, Correlation effects, Band structure
National Category
Physical Sciences
Research subject
Physics with spec. in Atomic, Molecular and Condensed Matter Physics
urn:nbn:se:uu:diva-205243 (URN)978-91-554-8723-2 (ISBN)
Public defence
2013-09-27, Polhemsalen, Ångströmlaboratoriet, Lägerhyddsvägen 1, Uppsala, 10:15 (English)
Available from: 2013-09-06 Created: 2013-08-15 Last updated: 2014-01-08Bibliographically approved

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