期刊
CHEMICAL PHYSICS LETTERS
卷 492, 期 1-3, 页码 44-48出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2010.04.029
关键词
-
资金
- EPSRC [EP/F067496, ED/D504872]
- European Union
- Engineering and Physical Sciences Research Council [EP/D504872/1, EP/F067496/1] Funding Source: researchfish
- EPSRC [EP/F067496/1] Funding Source: UKRI
We examine oxygen incorporation in alpha-Al2O3 using electronic structure techniques. We demonstrate that the ground-state configuration is a peroxide split interstitial, which is more than 2 eV lower in energy than the oxide closed-shell interstitial species in alumina, which proves to be only a transition state. Our results have general implications for the nature of oxygen interstitials in close-packed oxides. (C) 2010 Elsevier B.V. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据