Oxygen interstitial structures in close-packed metal oxides

A A Sokol, Aron Walsh, C R A Catlow

Research output: Contribution to journalArticle

36 Citations (Scopus)

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.
Original languageEnglish
Pages (from-to)44-48
Number of pages5
JournalChemical Physics Letters
Volume492
Issue number1-3
DOIs
Publication statusPublished - 2010

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

Keywords

  • model
  • diffusion
  • atomic oxygen
  • surface
  • al2o3
  • tio2
  • alpha-al2o3
  • adsorption
  • corundum crystals
  • point-defects

Cite this

Oxygen interstitial structures in close-packed metal oxides. / Sokol, A A; Walsh, Aron; Catlow, C R A.

In: Chemical Physics Letters, Vol. 492, No. 1-3, 2010, p. 44-48.

Research output: Contribution to journalArticle

Sokol, A A ; Walsh, Aron ; Catlow, C R 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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KW - model

KW - diffusion

KW - atomic oxygen

KW - surface

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KW - tio2

KW - alpha-al2o3

KW - adsorption

KW - corundum crystals

KW - point-defects

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