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Bi-isonicotinic acid on TiO2 rutile (110): calculated molecular and electronic structure

Odelius, M.; Persson, Petter LU and Lunell, Sten (2003) In Surface Science 529(1-2). p.47-58
Abstract
Bi-isonicotinic acid adsorption on rutile TiO2(1 1 0) surfaces has been studied using periodic first principles density functional calculations. The geometry of a dissociatively bridge-bonded adsorbate has been optimized, and the influence of the position of the dissociated protons on the surface examined. The results are in agreement with published experimental information on the adsorption geometry. Adsorbate strain is found to reduce the adsorption energy by 40% compared to ideal bridge binding to the surface. The electronic structure of the system is also investigated, including an analysis of the density of states of the valence and conduction bands. The simulated N 1s near-edge X-ray absorption fine structure (NEXAFS) spectrum is... (More)
Bi-isonicotinic acid adsorption on rutile TiO2(1 1 0) surfaces has been studied using periodic first principles density functional calculations. The geometry of a dissociatively bridge-bonded adsorbate has been optimized, and the influence of the position of the dissociated protons on the surface examined. The results are in agreement with published experimental information on the adsorption geometry. Adsorbate strain is found to reduce the adsorption energy by 40% compared to ideal bridge binding to the surface. The electronic structure of the system is also investigated, including an analysis of the density of states of the valence and conduction bands. The simulated N 1s near-edge X-ray absorption fine structure (NEXAFS) spectrum is essentially in agreement with experiment, but points to problems in the modeling of the experimental conditions (Less)
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author
publishing date
type
Contribution to journal
publication status
published
subject
in
Surface Science
volume
529
issue
1-2
pages
47 - 58
publisher
Elsevier
external identifiers
  • scopus:0037376047
ISSN
0039-6028
DOI
10.1016/S0039-6028(03)00020-7
language
English
LU publication?
no
id
f787df85-35a7-427f-9570-49e658a686f6 (old id 1457816)
date added to LUP
2009-08-28 12:14:05
date last changed
2018-01-07 09:02:41
@article{f787df85-35a7-427f-9570-49e658a686f6,
  abstract     = {Bi-isonicotinic acid adsorption on rutile TiO2(1 1 0) surfaces has been studied using periodic first principles density functional calculations. The geometry of a dissociatively bridge-bonded adsorbate has been optimized, and the influence of the position of the dissociated protons on the surface examined. The results are in agreement with published experimental information on the adsorption geometry. Adsorbate strain is found to reduce the adsorption energy by 40% compared to ideal bridge binding to the surface. The electronic structure of the system is also investigated, including an analysis of the density of states of the valence and conduction bands. The simulated N 1s near-edge X-ray absorption fine structure (NEXAFS) spectrum is essentially in agreement with experiment, but points to problems in the modeling of the experimental conditions},
  author       = {Odelius, M. and Persson, Petter and Lunell, Sten},
  issn         = {0039-6028},
  language     = {eng},
  number       = {1-2},
  pages        = {47--58},
  publisher    = {Elsevier},
  series       = {Surface Science},
  title        = {Bi-isonicotinic acid on TiO2 rutile (110): calculated molecular and electronic structure},
  url          = {http://dx.doi.org/10.1016/S0039-6028(03)00020-7},
  volume       = {529},
  year         = {2003},
}