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.
- atomic oxygen
- corundum crystals
Sokol, A. A., Walsh, A., & Catlow, C. R. A. (2010). Oxygen interstitial structures in close-packed metal oxides. Chemical Physics Letters, 492(1-3), 44-48. https://doi.org/10.1016/j.cplett.2010.04.029