Atomic and electronic structures of oxygen-adsorbed Si(001)surfaces

被引:11
|
作者
Uchiyama, T [1 ]
Tsukada, M [1 ]
机构
[1] UNIV TOKYO, DEPT PHYS, BUNKYO KU, TOKYO 113, JAPAN
关键词
density functional calculations; low index single crystal surfaces; molecular dynamics; oxidation; silicon; surface relaxation and reconstruction;
D O I
10.1016/0039-6028(96)80076-8
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 investigated the stable structures of oxygen-adsorbed Si(001) surfaces and their electronic states. For this study, the first-principles molecular dynamics method with the ultra-soft pseudo-potential scheme of Vanderbilt was applied. We found three (meta)stable sites for atomic oxygen adsorption - a dimer bridge and two different back-bond sites. The back-bond site of the down dimer-atom is the most stable. Here, the original dimer bond is preserved and the stress of the back-bond is released. The electronegativity of oxygen enhances the difference of ionicity between the dimer atoms. Further, it is shown that this oxygen-adsorbed site can be identified using scanning tunneling microscopy.
引用
收藏
页码:509 / 513
页数:5
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