Bi-isonicotinic acid on TiO2 rutile (110): calculated molecular and electronic structure
(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)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/1457816
- author
- Odelius, M. ; Persson, Petter LU and Lunell, Sten
- publishing date
- 2003
- 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
- additional info
- The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Chemical Physics (S) (011001060)
- id
- f787df85-35a7-427f-9570-49e658a686f6 (old id 1457816)
- date added to LUP
- 2016-04-01 16:07:33
- date last changed
- 2022-01-28 17:28:11
@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}},
doi = {{10.1016/S0039-6028(03)00020-7}},
volume = {{529}},
year = {{2003}},
}