Oxygen interstitial structures in close-packed metal oxides

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

doi:10.1016/j.cplett.2010.04.029

Oxygen interstitial structures in close-packed metal oxides

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

Department of Materials Science and Engineering

Research output: Contribution to journal › Article › peer-review

39 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 language	English
Pages (from-to)	44-48
Number of pages	5
Journal	Chemical Physics Letters
Volume	492
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2010.04.029
Publication status	Published - 2010 May 26

All Science Journal Classification (ASJC) codes

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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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.",

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