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

来源：

SURFACE SCIENCE | 1996年 / 357卷 / 1-3期

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

页码：509 / 513

页数：5

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