Advanced

Periodic INDO Calculations of Organic Adsorbates on a TiO2 Surface

Persson, Petter LU ; Stashans, A.; Bergström, R. and Lunell, S. (1998) In International Journal of Quantum Chemistry 70(4-5). p.1055-1066
Abstract
A new parametrization for use in periodic semiempirical quantum-chemical INDO calculations is proposed. Parameter sets for C and N atoms are tested on a number of C- and N-containing molecules, giving reasonably good agreement with experimental data and/or ab initio results. The new parametrization is intended for studies of organic adsorbates on oxide surfaces using a periodic large unit cell (LUC) model. As an example, two possible adsorption geometries for bi-isonicotinic acid on a TiO2 rutile(110) surface were investigated, and structural effects involved in the adsorption are discussed.
Please use this url to cite or link to this publication:
author
publishing date
type
Contribution to journal
publication status
published
subject
in
International Journal of Quantum Chemistry
volume
70
issue
4-5
pages
1055 - 1066
publisher
John Wiley & Sons
ISSN
0020-7608
DOI
10.1002/(SICI)1097-461X(1998)70:4/5<1055::AID-QUA53>3.0.CO;2-0
language
English
LU publication?
no
id
add502d5-b215-4034-b238-c58ef726509e (old id 1457949)
date added to LUP
2009-08-27 14:39:21
date last changed
2016-06-29 09:19:28
@misc{add502d5-b215-4034-b238-c58ef726509e,
  abstract     = {A new parametrization for use in periodic semiempirical quantum-chemical INDO calculations is proposed. Parameter sets for C and N atoms are tested on a number of C- and N-containing molecules, giving reasonably good agreement with experimental data and/or ab initio results. The new parametrization is intended for studies of organic adsorbates on oxide surfaces using a periodic large unit cell (LUC) model. As an example, two possible adsorption geometries for bi-isonicotinic acid on a TiO2 rutile(110) surface were investigated, and structural effects involved in the adsorption are discussed.},
  author       = {Persson, Petter and Stashans, A. and Bergström, R. and Lunell, S.},
  issn         = {0020-7608},
  language     = {eng},
  number       = {4-5},
  pages        = {1055--1066},
  publisher    = {ARRAY(0xa833a70)},
  series       = {International Journal of Quantum Chemistry},
  title        = {Periodic INDO Calculations of Organic Adsorbates on a TiO2 Surface},
  url          = {http://dx.doi.org/10.1002/(SICI)1097-461X(1998)70:4/5<1055::AID-QUA53>3.0.CO;2-0},
  volume       = {70},
  year         = {1998},
}