Stress-driven oxidation chemistry of wet silicon surfaces

被引：32

作者：

Ciacchi, Lucio Colombi ^{[1
,2
]}

Cole, Daniel J. ^{[3
]}

Payne, Mike C. ^{[3
]}

Gumbsch, Peter ^{[1
,2
]}

机构：

[1] Fraunhofer Inst Werkstoffmech, D-79108 Freiburg, Germany

[2] Univ Karlsruhe, Inst Zuverlassigkeit Bauteilen & Syst, D-76131 Karlsruhe, Germany

[3] Univ Cambridge, Cavendish Lab, Condensed Matter Theory Grp, Cambridge CB3 0HE, England

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2008年 / 112卷 / 32期

关键词：

D O I：

10.1021/jp804078n

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 [物理化学]; 081704 [应用化学];

摘要：

The formation of a hydroxylated native oxide layer on Si(001) under wet conditions is studied by means of first principles molecular dynamics simulations. Water molecules are found to adsorb and dissociate on the oxidized surface leading to rupture of Si-O bonds and producing reactive sites for attack by dissolved dioxygen or hydrogen peroxide molecules. Tensile strain is found to enhance the driving force for the dissociative adsorption of water, suggesting that similar reactions could be responsible for environmentally driven subcritical crack propagation in silicon.

引用

页码：12077 / 12080

页数：4

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