Oxygen interstitial structures in close-packed metal oxides
Sokol, A. A., Walsh, A. and Catlow, C. R. A., 2010. Oxygen interstitial structures in close-packed metal oxides. Chemical Physics Letters, 492 (1-3), pp. 44-48.
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We examine oxygen incorporation in alpha-Al(2)O(3) 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.
|Creators||Sokol, A. A., Walsh, A. and Catlow, C. R. A.|
|Uncontrolled Keywords||model,diffusion,atomic oxygen,surface,al2o3,tio2,alpha-al2o3,adsorption,corundum crystals,point-defects|
|Departments||Faculty of Science > Chemistry|
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