Oxygen interstitial structures in close-packed metal oxides

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

Research output: Contribution to journalArticle

36 Citations (Scopus)

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
Publication statusPublished - 2010 May 26

Fingerprint

Oxides
metal oxides
interstitials
Metals
Oxygen
Aluminum Oxide
Peroxides
oxygen
Ground state
Electronic structure
oxides
peroxides
aluminum oxides
electronic structure
ground state
configurations
energy

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Sokol, Alexey A. ; Walsh, Aron ; Catlow, C. Richard A. / Oxygen interstitial structures in close-packed metal oxides. In: Chemical Physics Letters. 2010 ; Vol. 492, No. 1-3. pp. 44-48.
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Oxygen interstitial structures in close-packed metal oxides. / Sokol, Alexey A.; Walsh, Aron; Catlow, C. Richard A.

In: Chemical Physics Letters, Vol. 492, No. 1-3, 26.05.2010, p. 44-48.

Research output: Contribution to journalArticle

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