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First principles study of the Si(557)-Au surface

被引：38
作者：
Sánchez-Portal, D
Martin, RM
机构：
[1] EHU, UPV, CSIC, Ctr Mixto, E-20018 San Sebastian, Spain
[2] Donostia Int Phys Ctr DIPC, E-20018 San Sebastian, Spain
[3] Univ Illinois, Dept Phys, Urbana, IL 61801 USA
[4] Univ Illinois, Mat Res Lab, Urbana, IL 61801 USA
来源：
SURFACE SCIENCE | 2003年 / 532卷
关键词：
density functional calculations; surface relaxation and reconstruction; chemisorption; gold; silicon;
D O I：
10.1016/S0039-6028(03)00224-3
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 performed a density functional study of 15 different structural models of the Si(5 5 7)-Au surface reconstruction. Here we present a brief summary of the main structural trends obtained for the more favourable models, focusing afterwards in a detailed description of the atomic structure, electronic properties and simulated STM images of the most stable model predicted by our calculations. This structure is in very good agreement with that recently proposed from X-ray diffraction measurements by Robinson et al. (C) 2003 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：655 / 660
页数：6
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