Scaling of hopping self-diffusion barriers on fcc(100) surfaces with bulk bond energies

被引：26

作者：

Feibelman, PJ ^{[1
]}

机构：

[1] Sandia Natl Labs, Albuquerque, NM 87185 USA

来源：

SURFACE SCIENCE | 1999年 / 423卷 / 2-3期

关键词：

density functional calculations; metals; surface diffusion;

D O I：

10.1016/S0039-6028(98)00889-9

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：

To within similar to 10%, the hopping-self-diffusion barrier calculated by means of the generalized gradient approximation for an unreconstructed fcc(100) metal surface equals one-sixth the bulk cohesive energy of the corresponding metal. This simple rule holds for Al, Rh, Ir, Ni, Pd, Pt, Cu, Ag and Au, and serves as a standard by which to judge if a measured diffusion barrier is unusual. (C) 1999 Elsevier Science B.V. All rights reserved.

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页码：169 / 174

页数：6

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