Oxygen interstitial structures in close-packed metal oxides

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

Research output: Contribution to journalArticlepeer-review

42 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

Bibliographical note

Funding Information:
This work made use of the facilities of HECToR, the UK’s national high-performance computing service via our membership of the UK’s HPC Materials Chemistry Consortium, which is funded by EPSRC ( EP/F067496 ). A.W. would like to acknowledge funding from a Marie-Curie Intra-European Fellowship from the European Union under the Seventh Framework Programme. The work has also been supported by an EPSRC Portfolio Partnership (Grant No. ED/D504872 ).

All Science Journal Classification (ASJC) codes

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

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