Chlorine adsorption on the Cu(111) surface

被引：116

作者：

Doll, K ^{[1
]}

Harrison, NM

机构：

[1] CLRC, Daresbury Lab, Warrington WA4 4AD, Cheshire, England

[2] Univ London Imperial Coll Sci Technol & Med, Dept Chem, London SW7 2AY, England

来源：

CHEMICAL PHYSICS LETTERS | 2000年 / 317卷 / 3-5期

基金：

英国工程与自然科学研究理事会;

关键词：

D O I：

10.1016/S0009-2614(99)01362-7

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：

We investigate the adsorption of chlorine on the Cu(111) surface with full-potential all-electron density functional calculations. Chlorine adsorption at the fee hollow sites is slightly preferred over that at the hcp hollow. The adsorption geometry is in excellent agreement with electron diffraction and ion scattering data. Adsorption energies and surface diffusion barriers are close to those deduced from experiment. (C) 2000 Elsevier Science B.V. All rights reserved.

引用

页码：282 / 289

页数：8

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