Journal
CHEMICAL PHYSICS LETTERS
Volume 492, Issue 1-3, Pages 44-48Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2010.04.029
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Funding
- 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
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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.
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