Relation between surface stress and (1 x 2) reconstruction for (110) fcc transition metal surfaces

被引:29
作者
Olivier, S [1 ]
Saúl, A [1 ]
Tréglia, G [1 ]
机构
[1] CNRS, Ctr Rech Mecanismes Croissance Cristalline, F-13288 Marseille 9, France
关键词
surface stress; surface relaxation and reconstruction; molecular dynamics; low index single crystal surfaces; transition metals;
D O I
10.1016/S0169-4332(03)00018-7
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
In this work we question the validity of surface stress relief as a driving force for surface reconstruction in the particular case of the (110) face of fcc transition metals. To this aim, we calculate within tight-binding second moment potential, both surface energy and surface stress before and after the (1 x 2) missing row reconstruction. Doing that, one indeed checks that reconstruction is energetically favourable for An and Pt and not for Ni and Cu as experimentally seen, but we also find that it enhances surface stress along the dense direction for all the elements and along the less dense direction for those which reconstruct. Therefore, surface stress relief is definitely not the driving force for this reconstruction. (C) 2003 Elsevier Science B.V. All rights reserved.
引用
收藏
页码:866 / 871
页数:6
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