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research article
Energetics of oxygen species in crystalline and amorphous SiO2: a first-principles investigation
First-principles total energy calculations are carried out to investigate the relative energetics of several neutral oxygen species in alpha-quartz and amorphous SiO2. We considered both atomic and molecular oxygen, as interstitial and network species. The interstitial O-2 molecule is found to be the most stable oxygen species, both in alpha-quartz and amorphous SiO2. The formation energy of the interstitial O-2 molecule shows a strong correlation with the size of the interstitial void, strongly decreasing for increasing cage sizes. (C) 2002 Elsevier Science Ltd. All rights reserved.
Type
research article
Web of Science ID
WOS:000179210300024
Authors
Publication date
2002
Published in
Volume
46
Issue
11
Start page
1873
End page
1878
Peer reviewed
REVIEWED
EPFL units
Available on Infoscience
October 8, 2009
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