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Oxygen interstitial structures in close-packed metal oxides

Sokol, AA; Walsh, A; Catlow, CRA; (2010) Oxygen interstitial structures in close-packed metal oxides. CHEM PHYS LETT , 492 (1-3) 44 - 48. 10.1016/j.cplett.2010.04.029.

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Abstract

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.

Type:Article
Title:Oxygen interstitial structures in close-packed metal oxides
DOI:10.1016/j.cplett.2010.04.029
Keywords:POINT-DEFECTS, CORUNDUM CRYSTALS, ATOMIC OXYGEN, ALPHA-AL2O3, ADSORPTION, DIFFUSION, SURFACE, AL2O3, MODEL, TIO2
UCL classification:UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry

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