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 | |
| Publication status | Published - 2010 May 26 |
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All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry
Cite this
}
Oxygen interstitial structures in close-packed metal oxides. / Sokol, Alexey A.; Walsh, Aron; Catlow, C. Richard A.
In: Chemical Physics Letters, Vol. 492, No. 1-3, 26.05.2010, p. 44-48.Research output: Contribution to journal › Article
TY - JOUR
T1 - Oxygen interstitial structures in close-packed metal oxides
AU - Sokol, Alexey A.
AU - Walsh, Aron
AU - Catlow, C. Richard A.
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.
UR - http://www.scopus.com/inward/record.url?scp=77953288815&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=77953288815&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2010.04.029
DO - 10.1016/j.cplett.2010.04.029
M3 - Article
AN - SCOPUS:77953288815
VL - 492
SP - 44
EP - 48
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 1-3
ER -