Abstract
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.
Original language | English |
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Pages (from-to) | 44-48 |
Number of pages | 5 |
Journal | Chemical Physics Letters |
Volume | 492 |
Issue number | 1-3 |
DOIs | |
Publication status | Published - 2010 |
Keywords
- model
- diffusion
- atomic oxygen
- surface
- al2o3
- tio2
- alpha-al2o3
- adsorption
- corundum crystals
- point-defects