Long-time scale molecular dynamics study of Co diffusion on the Au(111) surface

被引：12

作者：

Bulou, H ^{[1
]}

Lucas, O ^{[1
]}

Kibaly, M ^{[1
]}

Goyhenex, C ^{[1
]}

机构：

[1] IPCMS CNRS UMR 7504, F-67037 Strasbourg, France

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2003年 / 27卷 / 1-2期

关键词：

molecular dynamics; gold; cobalt; surface diffusion; exchange; heterodiffusion;

D O I：

10.1016/S0927-0256(02)00443-3

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A long-time scale molecular dynamics simulation of a Co adatom on an unreconstructed Au(111) surface is performed from 140 to 870 K. Co and Au are modelized by many-body potentials determined within the second-moment approximation of the tight-binding theory. From 260 to 750 K, the diffusion exhibits an Arrhenius behavior with a migration energy of E-m = 0.160 eV and a pre-exponential factor of D-0 = 5.8 x 10(-4) cm(2)/S. From 810 K, an exchange process of the Co adatom with a surface gold atom of surface is observed. (C) 2002 Elsevier Science B.V. All rights reserved.

引用

页码：181 / 185

页数：5

共 18 条

[1] SCANNING TUNNELING MICROSCOPY OBSERVATIONS ON THE RECONSTRUCTED AU(111) SURFACE - ATOMIC-STRUCTURE, LONG-RANGE SUPERSTRUCTURE, ROTATIONAL DOMAINS, AND SURFACE-DEFECTS [J].