Oxygen interstitial structures in close-packed metal oxides

Alexey A. Sokol, Aron Walsh, C. Richard A. Catlow

Research output: Contribution to journalArticlepeer-review

44 Scopus citations

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 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 languageEnglish
Pages (from-to)44-48
Number of pages5
JournalChemical Physics Letters
Volume492
Issue number1-3
DOIs
StatePublished - 26 May 2010

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