Influence of surface stress in the missing row reconstruction of fcc transition metals

被引：31

作者：

Olivier, Stephane

Treglia, Guy

Saul, Andres

Willaime, Francois

机构：

[1] CNRS, Ctr Rech Matiere Condensee & Nanosci, F-13288 Marseille 9, France

[2] CEA Saclay, Serv Rech Met Phys, F-91191 Gif Sur Yvette, France

来源：

SURFACE SCIENCE | 2006年 / 600卷 / 24期

关键词：

density functional calculations; surface energy; surface relaxation and reconstruction; surface stress; transition metals; low-index single crystal surfaces;

D O I：

10.1016/j.susc.2006.08.046

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：

Surface stress relief is often invoked as the driving force for surface reconstruction. The present ab initio total energy calculations show that it is not the case, at least for the missing row reconstruction undergone by the (110) surface of the face centered cubic transition metals. Instead, they show that the tendency to reconstruct or not is closely related to the sign and magnitude of the strain derivative of surface energy. Finally, they unambiguously confirm that relativistic effects are at the origin of this reconstruction. (c) 2006 Elsevier B.V. All rights reserved.

引用

页码：5131 / 5135

页数：5

共 34 条

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