Periodic INDO Calculations of Organic Adsorbates on a TiO2 Surface
(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:
https://lup.lub.lu.se/record/1457949
- author
- Persson, Petter LU ; Stashans, A. ; Bergström, R. and Lunell, S.
- publishing date
- 1998
- 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}}, }