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research article
Network transformation processes during oxidation of silicon
Using density functional calculations in the generalized gradient approximation, the energetics of competing atomic processes occuring during the oxidation of silicon are evaluated. Simple molecular systems are used to model the breaking of Si-Si and Si-O bonds in the oxide. These calculations suggest that the breaking of Si-Si bonds and the formation of threefold coordinated O atoms are the most favourable transformation pathways of the bonding network of the oxide, in accord with the atomic processes observed during a recent first-principle molecular dynamics simulation.
Type
research article
Web of Science ID
WOS:000083250300020
Authors
Publication date
1999
Published in
Volume
48
Issue
1-4
Start page
89
End page
94
Peer reviewed
REVIEWED
EPFL units
Available on Infoscience
October 8, 2009
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