First-principle study of Mg adsorption on Si(111) surfaces

被引：0
|
作者：
Ying Min-Ju [1 ,2 ,3 ]
Zhang Ping [4 ]
Du Xiao-Long [5 ]
机构：
[1] Beijing Normal Univ, Minist Educ, Key Lab Beam Technol & Mat Modificat, Beijing 100875, Peoples R China
[2] Beijing Normal Univ, Coll Nucl Sci & Technol, Beijing 100875, Peoples R China
[3] Beijing Radiat Ctr, Beijing 100875, Peoples R China
[4] Inst Appl Phys & Computat Math, Lab Computat Phys, Beijing 100088, Peoples R China
[5] Chinese Acad Sci, Inst Phys, Beijing Natl Lab Condensed Matter Phys, Beijing 100190, Peoples R China
来源：
CHINESE PHYSICS B | 2009年 / 18卷 / 01期
关键词：
electronic materials; electronic structure; TRANSITION; NA;
D O I：
暂无
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
We have carried out first-principle calculations of Mg adsorption on Si(111) surfaces. Different adsorption sites and coverage effects have been considered. We found that the threefold hollow adsorption is energy-favoured in each coverage considered, while for the clean Si(111) surface of metallic feature, we found that 0.25 and 0.5 ML Mg adsorption leads to a semiconducting surface. The results for the electronic behaviour suggest a polarized covalent bonding between the Mg adatom and Si(111) surface.
引用
收藏
页码：275 / 281
页数：7
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