Research

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
CreatorsSokol, A. A., Walsh, A. and Catlow, C. R. A.
DOI10.1016/j.cplett.2010.04.029
Uncontrolled Keywordsmodel, diffusion, atomic oxygen, surface, al2o3, tio2, alpha-al2o3, adsorption, corundum crystals, point-defects
DepartmentsFaculty of Science > Chemistry
RefereedYes
StatusPublished
ID Code23976

Export

Actions (login required)

View Item