MSINDO study of the adsorption of water molecules at defective NaCl(100) surfaces

被引：18

作者：

Ahlswede, B ^{[1
]}

Jug, K ^{[1
]}

机构：

[1] Univ Hannover, D-30167 Hannover, Germany

来源：

SURFACE SCIENCE | 1999年 / 439卷 / 1-3期

关键词：

adsorption; alkali halides; chemisorption; clusters; physisorption; semi-empirical models and model calculations; surface defects; water;

D O I：

10.1016/S0039-6028(99)00739-6

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：

The adsorption of water molecules at defective NaCl(100) surfaces is studied with the semi-empirical molecular orbital method MSINDO, a recently developed modification of the SINDO1 method. A cluster simulation is used for the NaCl surfaces. Defects are generated by removing surface atoms from these clusters. The investigated defects are a monoatomic step and the surface colour centres F-s and M-s. Molecular and dissociative adsorption structures and their corresponding adsorption energies are calculated. The results are compared with calculations of the defect-free surface and experimental data. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：86 / 94

页数：9

共 24 条

[1]

Ahlswede B, 1999, J COMPUT CHEM, V20, P572, DOI 10.1002/(SICI)1096-987X(19990430)20:6<572::AID-JCC2>3.0.CO

[2]

2-1

[3]

Ahlswede B, 1999, J COMPUT CHEM, V20, P563, DOI 10.1002/(SICI)1096-987X(19990430)20:6<563::AID-JCC1>3.0.CO

[4]

2-2