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A photoelectron spectroscopic study of aqueous tetrabutylammonium iodide
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics V.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics V.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics, Physics V. Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and condensed matter physics.
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2007 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 19, no 32, 326101- p.Article in journal (Refereed) Published
Abstract [en]

Photoelectron spectra of tetrabutylammonium iodide (TBAI) dissolved in water have been recorded using a novel experimental set-up, which enables photoelectron spectroscopy of volatile liquids. The set-up is described in detail. Ionization energies are reported for I 5p, I 4d, C 1s and N 1s. The C 1s spectrum shows evidence of inelastic scattering of the photoelectrons, that differs from the case of TBAI in formamide.

Place, publisher, year, edition, pages
2007. Vol. 19, no 32, 326101- p.
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-97066DOI: 10.1088/0953-8984/19/32/326101ISI: 000248185800005OAI: oai:DiVA.org:uu-97066DiVA: diva2:171850
Available from: 2008-04-18 Created: 2008-04-18 Last updated: 2017-01-25
In thesis
1. Free Neutral Clusters and Liquids Studied by Electron Spectroscopy and Lineshape Modeling
Open this publication in new window or tab >>Free Neutral Clusters and Liquids Studied by Electron Spectroscopy and Lineshape Modeling
2008 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

The electronic and geometrical structure of free neutral clusters and liquids have been studied using synchrotron-radiation based photoelectron and Auger electron spectroscopy in combination with lineshape modeling. A novel experimental setup has been developed for studies of liquids, based on the liquid microjet technique. Theoretical lineshapes have been computed using both classical (molecular dynamics) and quantum mechanical (mainly density functional theory) methods.

Clusters are finite ensembles of atoms or molecules, ranging in size from a few to several thousand atoms. Apart from being fundamentally interesting, clusters are also promising as building blocks for nano-technology. In this thesis results are presented for rare-gas and molecular clusters, ranging from weakly van-deer-Waals bonded to hydrogen bonded. It is shown that the combination of core-level photoelectron spectroscopy (XPS) and lineshape modeling can be used to estimate the sizes of clusters. A model for treating the effect of inter-molecular nuclear relaxation upon ionization is proposed. The structure of single-component molecular clusters are investigated by molecular dynamics simulations, validated against XPS data. Finally, the radial structure of a two-component molecular cluster is investigated by XPS.

Liquids have been studied for centuries, but still many questions remain regarding the microscopic properties. With the recent development of the liquid microjet technique, new insight into the atomic structure can be obtained. In this thesis we study aqueous solutions using photoelectron and Auger electron spectroscopy (AES). We investigate the structure of surface active molecules by XPS, study the Auger decay after core-level ionization in aqueous potassium chloride (KCl), and follow the changes in molecular structure of glycine as a function of pH.

Place, publisher, year, edition, pages
Uppsala: Acta Universitatis Upsaliensis, 2008. 62 p.
Series
Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, ISSN 1651-6214 ; 424
Keyword
Physics, Clusters, Nano-particles, XPS, UPS, AES, Radial structure, Molecular dynamics, Density functional theory, Liquids, Liquid microjet, Solvation, Fysik
Identifiers
urn:nbn:se:uu:diva-8652 (URN)978-91-554-7166-8 (ISBN)
Public defence
2008-05-09, Å4001, Ångströmlaboratoriet, Lägerhyddsvägen 1, Uppsala, 13:15
Opponent
Supervisors
Available from: 2008-04-18 Created: 2008-04-18Bibliographically approved
2. Solvent–Solute Interaction: Studied by Synchrotron Radiation Based Photo and Auger Electron Spectroscopies
Open this publication in new window or tab >>Solvent–Solute Interaction: Studied by Synchrotron Radiation Based Photo and Auger Electron Spectroscopies
2011 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

Aqueous solutions were studied using photoelectron and Auger spectroscopy, based on synchrotron radiation and a liquid micro-jet setup.

By varying the photon energy in photoelectron spectra, we depth profiled an aqueous tetrabutylammonium iodide (TBAI) solution. Assuming uniform angular emission from the core levels, we found that the TBA+ ions were oriented at the surface with the hydrophobic butyl arms sticking into the liquid.

We investigated the association between ions and their neighbors in aqueous solutions by studying the electronic decay after core ionization. The (2p)−1 decay of solvated K+ and Ca2+ ions was studied. The main features in the investigated decay spectra corresponded to two-hole final states localized on the ions. The spectra also showed additional features, related to delocalized two-hole final states with vacancies on a cation and a neighboring water molecule. These two processes compete, and by comparing relative intensities and using the known rate for the localized decay, we determined the time-scale for the delocalized process for the two ions. We compared to delocalized electronic decay processes in Na+, Mg2+, and Al3+, and found that they were slower in K+ and Ca2+, due to different internal decay mechanisms of the ions, as well as external differences in the ion-solute distances and interactions.

In the O 1s Auger spectra of aqueous metal halide solutions, we observed features related to delocalized two-hole final states with vacancies on a water molecule and a neighboring solvated anion. The relative intensity of these feature indicated that the strength of the interaction between the halide ions and water correlated with ionic size.

The delocalized decay was also used to investigate contact ion pair formation in high concentrated potassium halide solutions, but no concrete evidence of contact ion pairs was observed.

Place, publisher, year, edition, pages
Uppsala: Acta Universitatis Upsaliensis, 2011. 73 p.
Series
Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, ISSN 1651-6214 ; 796
Keyword
Interatomic Coulombic Decay, ICD, Auger electron spectroscopy, AES, X-ray photoelectron spectroscopy, XPS, Ultra-violet spectroscopy, UPS, localized, delocalized, double ionization potential, DIP, two hole, final states, Water, H2O, Potassium chloride, KCl, Calcium chloride, CaCl2, Ammonium, NH4, Core hole, clock, lifetime, solvated, ion, alkali, halide, Coster Kronig, MAX-lab, BESSY
National Category
Condensed Matter Physics
Research subject
Physics with spec. in Atomic, Molecular and Condensed Matter Physics
Identifiers
urn:nbn:se:uu:diva-138749 (URN)978-91-554-7980-0 (ISBN)
Public defence
2011-02-04, Häggsalen, Ångström laboratoriet, Lägerhyddsvägen 1, Uppsala, 13:15 (English)
Opponent
Supervisors
Note
Felaktigt tryckt som Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology 726Available from: 2011-01-14 Created: 2010-12-19 Last updated: 2011-03-21Bibliographically approved

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Bergersen, HenrikPokapanich, WandaredBjörneholm, OlleLindblad, AndreasÖhrwall, Gunnar

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