Si adsorption on Cu(110) surface from ab initio calculation

被引：5

作者：

He, GM ^{[1
]}

Li, SP

Zhou, ZC

机构：

[1] Xiamen Univ, Dept Phys, Xiamen 361005, Peoples R China

[2] Tamkang Univ, Dept Phys, Tamsui 25137, Taiwan

来源：

SURFACE SCIENCE | 2004年 / 553卷 / 1-3期

关键词：

ab initio quantum chemical methods and calculations; chemisorption; copper; silicon; silicides;

D O I：

10.1016/j.susc.2004.01.053

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：

Using density-functional theory within the generalized gradient approximation the interaction between atomic Si and the Cu(110) surface is investigated. Various structures of on-surface adsorption as well as surface-substitutional adsorption for a wide range of Si coverage are considered. Our results shows that the Cu(110) surface is active towards adsorption of Si. The energetically most preferred structure is the c(2 x 2)-Si/Cu(110) surface alloy. The reason that (2 x 2) Si chain can form on c(2 x 2)-Si/Cu(110) surface is due to the particular stability of c(2 x 2)-Si/Cu(110) surface. (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：126 / 132

页数：7

共 24 条

[1] OSCILLATORY RELAXATION OF THE CU(110) SURFACE [J].