First principles study of gold adsorption and diffusion on graphite

被引：59

作者：

Jensen, P ^{[1
]}

Blase, X

Ordejón, P

机构：

[1] Univ Lyon 1, CNRS, UMR 5586, Lab Phys Mat Condensee & Nanostruct, F-69622 Villeurbanne, France

[2] CSIC, Inst Ciencia Mat Barcelona, Bellaterra 08193, Spain

来源：

SURFACE SCIENCE | 2004年 / 564卷 / 1-3期

关键词：

ab initio quantum chemical methods and calculations; gold; graphite; adsorption kinetics; diffusion and migration; Schottky barrier;

D O I：

10.1016/j.susc.2004.06.188

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 have carried out extensive ab initio calculations on the energetics of gold atoms deposited on graphite surfaces, using different geometries and approximations. We consistently find that gold adatoms easily diffuse over this surface with a diffusion barrier of 0.05 eV. The adsorption energy is found to be more difficult to quantify within density functional theory. Combining our calculations with experimental values, we can estimate this adsorption energy to be of order 0.45 eV. (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：173 / 178

页数：6

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