Interaction of halogen atom with Ag(110): ab initio pseudopotential density functional study

被引：23

作者：

Wang, Y ^{[1
]}

Sun, Q ^{[1
]}

Fan, KN ^{[1
]}

Deng, JF ^{[1
]}

机构：

[1] Fudan Univ, Dept Chem, Shanghai 200433, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2001年 / 334卷 / 4-6期

基金：

中国国家自然科学基金;

关键词：

D O I：

10.1016/S0009-2614(00)01401-9

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 interaction of halogen atoms with the p(2 x 1)-Ag(1 1 0) surface has been studied by using the pseudopotential total energy method based on density functional theory (DFT). Adsorption properties of halogen atoms at several possible sites on p(2 x 1)-Ag(1 1 0) are presented. Our results show that adsorption energies decrease from F to I. The most stable adsorption site for all halogen atoms is the short bridge (SB) site. The adsorption of halogen can greatly affect both the structural and electronic properties of the surface. (C) 2001 Elsevier Science B.V. All rights reserved.

引用

页码：411 / 418

页数：8

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