Microscopic mechanisms of initial oxidation of Si(100): Reaction pathways and free-energy barriers

被引：13

作者：

Koizumi, Kenichi ^{[1
]}

Boero, Mauro ^{[2
,3
]}

Shigeta, Yasuteru ^{[4
]}

Oshiyama, Atsushi ^{[1
]}

机构：

[1] Univ Tokyo, Dept Appl Phys, Tokyo 1138656, Japan

[2] CNRS, UMR 7504, IPCMS, F-67034 Strasbourg 2, France

[3] Univ Strasbourg, F-67034 Strasbourg 2, France

[4] Osaka Univ, Dept Mat Engn Sci, Toyonaka, Osaka 5608531, Japan

来源：

PHYSICAL REVIEW B | 2012年 / 85卷 / 20期

关键词：

MOLECULAR-DYNAMICS; SILICON; SURFACE; CHEMISORPTION; INTERFACE; OXYGEN; OXIDE;

D O I：

10.1103/PhysRevB.85.205314

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Various reaction pathways and corresponding activation barriers in the initial oxidation of Si(100) surfaces are clarified by free-energy sampling techniques combined with the Car-Parrinello molecular dynamics. We find a crucial stable geometry which is ubiquitous during the oxidation and links the dissociation of O-2 molecules and the oxidation of subsurfaces. The calculated free-energy landscape provides a comprehensive picture of the various competing reaction pathways.

引用

页数：4

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