Oxygen interstitial structures in close-packed metal oxides

A A Sokol; Aron Walsh; C R A Catlow

doi:10.1016/j.cplett.2010.04.029

Oxygen interstitial structures in close-packed metal oxides

A A Sokol
, Aron Walsh
, C R A Catlow

Department of Chemistry

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

55 Citations (SciVal)

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 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

Keywords

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

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10.1016/j.cplett.2010.04.029

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

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.",

keywords = "model, diffusion, atomic oxygen, surface, al2o3, tio2, alpha-al2o3, adsorption, corundum crystals, point-defects",

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year = "2010",

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

language = "English",

volume = "492",

pages = "44--48",

journal = "Chemical Physics Letters",

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publisher = "Elsevier B.V.",

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TY - JOUR

T1 - Oxygen interstitial structures in close-packed metal oxides

AU - Sokol, A A

AU - Walsh, Aron

AU - Catlow, C R A

PY - 2010

Y1 - 2010

N2 - 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.

AB - 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.

KW - model

KW - diffusion

KW - atomic oxygen

KW - surface

KW - al2o3

KW - tio2

KW - alpha-al2o3

KW - adsorption

KW - corundum crystals

KW - point-defects

UR - https://www.scopus.com/pages/publications/77953288815

UR - http://dx.doi.org/10.1016/j.cplett.2010.04.029

U2 - 10.1016/j.cplett.2010.04.029

DO - 10.1016/j.cplett.2010.04.029

M3 - Article

SN - 0009-2614

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

Keywords

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