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Molecular ordering in isonicotinic acid on rutile TiO2(110) investigated with valence band photoemission
School of Physics and Astronomy, University of Nottingham.
School of Physics and Astronomy, University of Nottingham.
Department of Physics, Uppsala University.
Department of Physics, Uppsala University.
Show others and affiliations
2004 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 121, no 20, 10203-10208 p.Article in journal (Refereed) Published
Abstract [en]

The adsorption of isonicotinic acid on rutile TiO2(110) has been investigated using synchrotron-based valence band photoemission. Structural ordering in multilayer films of the molecules is found to give rise to a strong angular dependence in the valence band intensities when measured using linearly polarized radiation. Molecular ordering in this case is proposed to be induced by intermolecular hydrogen bonding which is found to be highly dependent upon the deposition rate of the isonicotinic acid. Through comparison of the experimental data with density functional calculated valence band spectra of hydrogen-bonded isonicotinic acid molecules, we can account for the angular dependence in terms of the spatial distribution of the molecular orbitals.

Place, publisher, year, edition, pages
2004. Vol. 121, no 20, 10203-10208 p.
Keyword [en]
core-level shift, charge-transfer, surface, adsorption, systems, tio2
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-23873DOI: 10.1063/1.1802292ISI: 000225042700047Scopus ID: 2-s2.0-10844290434OAI: oai:DiVA.org:kth-23873DiVA: diva2:342572
Note
QC 20100525 QC 20110916Available from: 2010-08-10 Created: 2010-08-10 Last updated: 2011-09-16Bibliographically approved
In thesis
1. First principles modeling of soft X-ray spectroscopy of complex systems
Open this publication in new window or tab >>First principles modeling of soft X-ray spectroscopy of complex systems
2005 (English)Doctoral thesis, comprehensive summary (Other scientific)
Abstract [en]

The electronic structures of complex systems have been studied by theoretical calculations of soft x-ray spectroscopies like x-ray photoelectron spectroscopy, near edge x-ray absorption fine structure, and x-ray emission spectroscopies. A new approach based on time dependent density functional theory has been developed for the calculation of shake-up satellites associated with photoelectron spectra. This method has been applied to the phthalocyanine molecule, describing in detail its electronic structure, and revealing the origin of controversial experimental features. It is illustrated in this thesis that the theoretical intepretation plays a fundamental role in the full understanding of experimental spectra of large and complex molecular systems. Soft x-ray spectroscopies and valence band photoelectron spectroscopies have proved to be powerful tools for isomer identification, in the study of newly synthesized fullerene molecules, the azafullerene C48N12 and the C50Cl10 molecule, as well as for the determination of the conformational changes in the polymeric chain of poly(ethylene oxide). The dynamics of the core excitation process, revealed by the vibrational fine structure of the absorption resonances, has been studied by means of density functional and transition state theory approaches.

Place, publisher, year, edition, pages
Stockholm: KTH, 2005. vi, 76 p.
Keyword
Molecular
National Category
Theoretical Chemistry
Identifiers
urn:nbn:se:kth:diva-403 (URN)91-7178-128-5 (ISBN)
Public defence
2005-09-15, Sal FA32, AlbaNova, Roslagstullsbacken 21, Stockholm, 10:15
Opponent
Supervisors
Note
QC 20100929Available from: 2005-09-05 Created: 2005-09-05 Last updated: 2010-09-29Bibliographically approved

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