Skip to main content

Lund University Publications

LUND UNIVERSITY LIBRARIES

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
; ; and
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 Inc.
external identifiers
  • scopus:3342952935
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
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
add502d5-b215-4034-b238-c58ef726509e (old id 1457949)
date added to LUP
2016-04-04 12:19:35
date last changed
2022-03-16 00:35:24
@article{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    = {{John Wiley & Sons Inc.}},
  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}},
  doi          = {{10.1002/(SICI)1097-461X(1998)70:4/5<1055::AID-QUA53>3.0.CO;2-0}},
  volume       = {{70}},
  year         = {{1998}},
}