Derivation of force field parameters for TiO2-H2O systems from a initio calculations

被引：192

作者：

Bandura, AV

Kubicki, JD ^{[1
]}

机构：

[1] St Petersburg State Univ, St Petersburg, Russia

[2] Penn State Univ, Dept Geosci, University Pk, PA 16802 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 2003年 / 107卷 / 40期

关键词：

D O I：

10.1021/jp034093t

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：

Periodic (CASTEP and DMol(3)) and cluster (Gaussian 98 and DMol(3)) ab initio calculations were carried out to develop force field parameters for the system Ti-O-H to model TiO2-H2O interfaces. A force field was derived from previously existing force fields for bulk TiO2 polymorphs (Matsui, M.; Akaogi, M. Mol. Simul. 1991, 6, 239) and water (SPC/E; Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P. J. Phys. Chem. 1987, 91, 6269) that describes Ti in a variety of coordination environments, Ti-O-H bonding, and H-bonding on TiO2 surfaces. The force field was tested for its ability to reproduce ab initio structures of the hydrated (110) surface of alpha-TiO2 (rutile).

引用

页码：11072 / 11081

页数：10

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