Periodic INDO calculations of organic adsorbates on a TiO2 surface

被引：0
|
作者：
Persson, P [1 ]
Stashans, A [1 ]
Bergstrom, R [1 ]
Lunell, S [1 ]
机构：
[1] Uppsala Univ, Dept Quantum Chem, S-75120 Uppsala, Sweden
来源：
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1998年 / 70卷 / 4-5期
关键词：
periodic INDO; bi-isonicotinic acid; adsorption; TiO2; surface; rutile;
D O I：
10.1002/(SICI)1097-461X(1998)70:4/5<1055::AID-QUA53>3.0.CO;2-0
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
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. (C) 1998 John Wiley & Sons, Inc.
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收藏
页码：1055 / 1066
页数：12
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