Published in

Elsevier, Chemical Physics Letters, 1-3(492), p. 44-48

DOI: 10.1016/j.cplett.2010.04.029

Links

Tools

Export citation

Search in Google Scholar

Oxygen interstitial structures in close-packed metal oxides

Journal article published in 2010 by Alexey A. Sokol ORCID, Aron Walsh ORCID, C. Richard A. Catlow
This paper is available in a repository.
This paper is available in a repository.

Full text: Download

Green circle
Preprint: archiving allowed
Red circle
Postprint: archiving forbidden
Red circle
Published version: archiving forbidden
Data provided by SHERPA/RoMEO

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 2eV 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.