Ab-initio study on adsorption and diffusion of Au atoms on clean Si(001) and H-Si(001) surface

被引：2

作者：

Ju, Weiwei ^{[1
]}

Li, Tongwei ^{[1
]}

You, Jinghan ^{[1
]}

Tang, Zhengxin ^{[1
]}

Gong, Xiaoyang ^{[1
]}

Wang, Hui ^{[1
]}

Zhen, Zhiqiang ^{[1
]}

Zhang, Qingguo ^{[1
]}

机构：

[1] Henan Univ Sci & Technol, Sch Sci, Luoyang 471003, Peoples R China

来源：

HIGH-PERFORMANCE CERAMICS V, PTS 1 AND 2 | 2008年 / 368-372卷

关键词：

ab-initio; Si(001); adsorption; diffusion;

D O I：

10.4028/www.scientific.net/KEM.368-372.1699

中图分类号：

TQ174 [陶瓷工业]; TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

Performing ab-initio total-energy calculations to investigate the adsorption and diffusion processes of the An atoms with both the clean Si(001)-(1x1) and H-terminated Si(001)-(2x1) surfaces. It was found that, on the clean Si(001)-(1x1) surface, the most stable adsorption sites for Au atoms are middle part of four Si atoms, while on H-terminated Si(001)-(2x1) surface, the most stable sites are the middle part of a Si-Si dimer. The result showed that surface hydrogenation make most stable site transfer and affect the adsorption of An on Si(001) surface.

引用

页码：1699 / 1701

页数：3

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