Oxygen interstitial structures in close-packed metal oxides
Reference:
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.
Related documents:
This repository does not currently have the full-text of this item.You may be able to access a copy if URLs are provided below. (Contact Author)
Official URL:
http://dx.doi.org/10.1016/j.cplett.2010.04.029
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.
Details
| Item Type | Articles |
| Creators | Sokol, A. A., Walsh, A. and Catlow, C. R. A. |
| DOI | 10.1016/j.cplett.2010.04.029 |
| Uncontrolled Keywords | model, diffusion, atomic oxygen, surface, al2o3, tio2, alpha-al2o3, adsorption, corundum crystals, point-defects |
| Departments | Faculty of Science > Chemistry |
| Refereed | Yes |
| Status | Published |
| ID Code | 23976 |
Export
Actions (login required)
| View Item |
