| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5385372 | Chemical Physics Letters | 2010 | 5 Pages |
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 2Â 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.
Graphical abstractUncovering competing mechanisms of oxygen incorporation into oxide structures.Download high-res image (214KB)Download full-size image
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Alexey A. Sokol, Aron Walsh, C. Richard A. Catlow,