TY - JOUR
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.
UR - http://www.scopus.com/inward/record.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
SN - 0009-2614
VL - 492
SP - 44
EP - 48
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-3
ER -