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Valence electronic structure of ruthenium based complexes probed by photoelectron spectroscopy at high kinetic energy (HIKE) and modeled by DFT calculations

Johansson, Erik LU ; Odelius, M.; Gorgoi, M.; Karis, O.; Ovsyannikov, R.; Schafers, F.; Svensson, S.; Siegbahn, H. and Rensmo, H. (2008) In Chemical Physics Letters 464(4-6). p.192-197
Abstract
The valence electronic structure of a series of molecular films containing ruthenium polypyridine complexes has been investigated by photoelectron spectroscopy (PES) at high kinetic energy (HIKE) using hard X-ray. The experiment shows the possibility to experimentally probe the metal contribution to the valence spectra in a bulk sensitive mode. Specifically to directly follow the Ru 4d contribution to the highest occupied molecular orbitals of such complexes. The experimental spectra are accurately modeled by DFT calculations only if a crystal structure environment is taken into account showing the importance of intermolecular interaction for modeling the electronic structure of such complexes. (C) 2008 Elsevier B.V. All rights reserved.
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Chemical Physics Letters
volume
464
issue
4-6
pages
192 - 197
publisher
Elsevier
external identifiers
  • wos:000260259000013
  • scopus:53549115610
ISSN
0009-2614
DOI
10.1016/j.cplett.2008.09.016
language
English
LU publication?
yes
id
585c3c7e-bd32-436c-90ff-e3c9db6326d6 (old id 1284778)
date added to LUP
2009-02-06 16:15:03
date last changed
2017-01-01 05:43:08
@article{585c3c7e-bd32-436c-90ff-e3c9db6326d6,
  abstract     = {The valence electronic structure of a series of molecular films containing ruthenium polypyridine complexes has been investigated by photoelectron spectroscopy (PES) at high kinetic energy (HIKE) using hard X-ray. The experiment shows the possibility to experimentally probe the metal contribution to the valence spectra in a bulk sensitive mode. Specifically to directly follow the Ru 4d contribution to the highest occupied molecular orbitals of such complexes. The experimental spectra are accurately modeled by DFT calculations only if a crystal structure environment is taken into account showing the importance of intermolecular interaction for modeling the electronic structure of such complexes. (C) 2008 Elsevier B.V. All rights reserved.},
  author       = {Johansson, Erik and Odelius, M. and Gorgoi, M. and Karis, O. and Ovsyannikov, R. and Schafers, F. and Svensson, S. and Siegbahn, H. and Rensmo, H.},
  issn         = {0009-2614},
  language     = {eng},
  number       = {4-6},
  pages        = {192--197},
  publisher    = {Elsevier},
  series       = {Chemical Physics Letters},
  title        = {Valence electronic structure of ruthenium based complexes probed by photoelectron spectroscopy at high kinetic energy (HIKE) and modeled by DFT calculations},
  url          = {http://dx.doi.org/10.1016/j.cplett.2008.09.016},
  volume       = {464},
  year         = {2008},
}