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X-Ray Emission Spectroscopy of Hydrogen Bonding and Electronic Structure of Liquid Water
Uppsala University, Teknisk-naturvetenskapliga vetenskapsområdet, Physics, Department of Physics.
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2002 In: Physical Review Letters, ISSN 0031-9007, Vol. 89, no 13, 137402- p.Article in journal (Refereed) Published
Place, publisher, year, edition, pages
2002. Vol. 89, no 13, 137402- p.
Identifiers
URN: urn:nbn:se:uu:diva-92079OAI: oai:DiVA.org:uu-92079DiVA: diva2:165032
Available from: 2004-09-17 Created: 2004-09-17 Last updated: 2011-11-04Bibliographically approved
In thesis
1. Soft X-ray Emission Spectroscopy of Liquids and Lithium Battery Materials
Open this publication in new window or tab >>Soft X-ray Emission Spectroscopy of Liquids and Lithium Battery Materials
2004 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

Lithium ion insertion into electrode materials is commonly used in rechargeable battery technology. The insertion implies changes in both the crystal structure and the electronic structure of the electrode material. Side-reactions may occur on the surface of the electrode, which is exposed to the electrolyte and form a solid electrolyte interface (SEI). The understanding of these processes is of great importance for improving battery performance. The chemical and physical properties of water and alcohols are complicated by the presence of strong hydrogen bonding. Various experimental techniques have been used to study geometrical structures and different models have been proposed to view the details of how these liquids are geometrically organized by hydrogen bonding. However, very little is known about the electronic structure of these liquids, mainly due to the lack of suitable experimental tools.

This thesis addresses the electronic structure of liquids and lithium battery materials using resonant inelastic X-ray scattering (RIXS) at high brightness synchrotron radiation sources. The electronic structure of battery electrodes has been probed, before and after lithiation, studying the doping of electrons into the host material. The chemical composition of the SEI on cycled graphite electrodes was determined. The local electronic structure of water, methanol and mixtures of the two have been examined using a special liquid cell. Results from the study of liquid water showed a strong influence on the 3a1 molecular orbital and orbital mixing between molecules upon hydrogen bonding. The study of methanol showed the existence of ring and chain formations in the liquid phase and the dominating structures are formed of 6 and 8 molecules. Upon mixing of the two liquids, a segregation at the molecular level was found and the formation of new structures, which could explain the unexpected low increase of the entropy.

Place, publisher, year, edition, pages
Uppsala: Acta Universitatis Upsaliensis, 2004. 51 p.
Series
Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, ISSN 1104-232X ; 1008
Keyword
Atomic and molecular physics, Soft X-ray emission, resonant inelastic X-ray scattering, lithium battery, electronic structure, liquid water, Atom- och molekylfysik
National Category
Atom and Molecular Physics and Optics
Identifiers
urn:nbn:se:uu:diva-4526 (URN)91-554-6028-3 (ISBN)
Public defence
2004-10-11, Polhemsalen, Ångström Laboratory, Lägerhyddsvägen 1, Uppsala, 13:15
Opponent
Supervisors
Available from: 2004-09-17 Created: 2004-09-17Bibliographically approved
2. Applications of Soft X-Ray Spectroscopy
Open this publication in new window or tab >>Applications of Soft X-Ray Spectroscopy
2011 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

Soft X-ray emission spectroscopy is an old experimental technique that has seen a strong revival since the advent of new high brilliance soft X-ray sources in the shape of synchrotrons.  This thesis covers a range of applications where soft x-ray techniques have been applied. I have looked at fluorescence yield from doubly excited helium in field free conditions as well as in the presence of weak electric and magnetic fields. Using soft X-ray emission spectroscopy (SXES) I have explored scattering mechanisms in molecular systems. Quenching of symmetry breaking transitions by detuning of the excitation energy was observed in CO2. Bond-length dependence was seen for symmetry breaking transitions in a series of hydrocarbons. Dissociation dynamics was explored in OCS and HCl. I have also applied SXES to liquid water exploring the properties of hydrogen bonding.  Buried layers of AlAs under 100 Å GaAs(100) was studied and thickness dependence and interface effects observed. The technique was also used to study the electronic structure of yttrium and vanadium hydrides. dd-excitations and accompanying spin flip excitations was observed in Cu M resonant x-ray Raman emission from Sr2CuO2Cl2.

Place, publisher, year, edition, pages
Uppsala: Acta Universitatis Upsaliensis, 2011. 61 p.
Series
Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, ISSN 1651-6214 ; 860
National Category
Atom and Molecular Physics and Optics Condensed Matter Physics
Research subject
Physics with spec. in Atomic, Molecular and Condensed Matter Physics
Identifiers
urn:nbn:se:uu:diva-159369 (URN)978-91-554-8173-5 (ISBN)
Public defence
2011-11-11, Å4001, Ångströmlaboratoriet, Lägerhyddsvägen 1, Uppsala, 10:00 (English)
Opponent
Supervisors
Available from: 2011-10-21 Created: 2011-09-29 Last updated: 2011-11-04Bibliographically approved

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