Periodic density functional study on V2O5 bulk and (001) surface

被引：50
|
作者：
Yin, XL [1 ]
Fahmi, A [1 ]
Endou, A [1 ]
Miura, R [1 ]
Gunji, I [1 ]
Yamauchi, R [1 ]
Kubo, M [1 ]
Chatterjee, A [1 ]
Miyamoto, A [1 ]
机构：
[1] Tohoku Univ, Grad Sch Engn, Dept Chem Mat, Aoba Ku, Sendai, Miyagi 98077, Japan
来源：
APPLIED SURFACE SCIENCE | 1998年 / 130卷
关键词：
V2O5; (001) surface; density functional calculations;
D O I：
10.1016/S0169-4332(98)00111-1
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：
Density functional calculations on periodic models are performed to investigate the structural and electronic properties of both V2O5 bulk and (001) surface. Full geometry optimizations of both V2O5 bulk and (001) surface are presented. For the bulk, the optimized structure is very close to the experimental one, the calculated band gap and binding energy are in very good agreement with experimental values, from population analysis it is observed that vanadyl oxygens are least ionic (O-0.37), doubly coordinated oxygens are ionic (O-0.56), while triply coordinated oxygens become the most ionic (O-0.68). The structural and electronic properties of the surface are very close to those of the bulk. The interlayer interaction is mainly electrostatic and is found to be 4 kcal/mol. Surface acidic and basic properties are described in terms of projected density of states analysis. (C) 1998 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：539 / 544
页数：6
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