Oxygen configurations in silica

被引：38

作者：

Chelikowsky, JR ^{[1
]}

Chadi, DJ

Binggeli, N

机构：

[1] Univ Minnesota, Minnesota Supercomp Inst, Dept Chem Engn & Mat Sci, Minneapolis, MN 55455 USA

[2] NEC Res Inst, Princeton, NJ 08540 USA

[3] Ecole Polytech Fed Lausanne, Inst Phys Appl, CH-1015 Lausanne, Switzerland

来源：

PHYSICAL REVIEW B | 2000年 / 62卷 / 04期

关键词：

D O I：

10.1103/PhysRevB.62.R2251

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We propose a transition state for oxygen in silica. This state is produced by the insertion of an oxygen molecule into the Si-O-Si bond, i.e., it consists of producing a Si-O-O-O-Si bond. This state allows molecular oxygen diffusion in silica without breaking the molecular O-2 bond and it is energetically more stable than a peroxy configuration. This configuration may allow for exchange of molecular oxygen with the oxygen in the silica framework.

引用

页码：R2251 / R2254

页数：4

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