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.

引用

页码：1055 / 1066

页数：12

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