Electronic structure of TiO2(110) surface as a function of surface ligand configuration

被引：6
作者：
Kimura, S [1 ]
Tsukada, M [1 ]
机构：
[1] Univ Tokyo, Fac Sci, Dept Phys, Tokyo 113, Japan
来源：
APPLIED SURFACE SCIENCE | 1998年 / 130卷
基金：
日本学术振兴会;
关键词：
titanium oxide; first-principles calculation; GGA; STM simulation;
D O I：
10.1016/S0169-4332(98)00120-2
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：
Electronic structure of TiO2(110) surface is studied by a first-principles molecular dynamics calculation with the Vanderbilt pseudopotential. Three types of the surface are concerned: stoichiometric surface, defect (1x1) surface, and Ti2O3 added row surface. STM simulation as well as electronic band structures are presented. The simulated STM images show that the surface Ti atom which has less ligand dominates the tunnel current. (C) 1998 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：587 / 592
页数：6
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