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 Physics

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

47 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 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
State	Published - 26 May 2010

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 ).

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title = "Oxygen interstitial structures in close-packed metal oxides",

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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doi = "10.1016/j.cplett.2010.04.029",

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T1 - Oxygen interstitial structures in close-packed metal oxides

AU - Sokol, Alexey A.

AU - Walsh, Aron

AU - Catlow, C. Richard A.

N1 - 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 ).

PY - 2010/5/26

Y1 - 2010/5/26

N2 - 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.

AB - 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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DO - 10.1016/j.cplett.2010.04.029

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VL - 492

SP - 44

EP - 48

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-3

ER -

Oxygen interstitial structures in close-packed metal oxides

Abstract

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