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  4. Reaction of the oxygen molecule at the Si(100)-SiO2 interface during silicon oxidation
 
research article

Reaction of the oxygen molecule at the Si(100)-SiO2 interface during silicon oxidation

Bongiorno, A.
•
Pasquarello, Alfredo  
2004
Physical Review Letters

Using constrained ab initio molecular dynamics, we investigate the reaction of the O-2 molecule at the Si(100)-SiO2 interface during Si oxidation. The reaction proceeds sequentially through the incorporation of the O-2 molecule in a Si-Si bond and the dissociation of the resulting network O-2 species. The oxidation reaction occurs nearly spontaneously and is exothermic, irrespective of the O-2 spin state or of the amount of excess negative charge available at the interface. The reaction evolves through the generation of network coordination defects associated with charge transfers. Our investigation suggests that the Si oxidation process is fully governed by diffusion.

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Type
research article
DOI
10.1103/PhysRevLett.93.086102
Web of Science ID

WOS:000223472400044

Author(s)
Bongiorno, A.
Pasquarello, Alfredo  
Date Issued

2004

Published in
Physical Review Letters
Volume

93

Article Number

086102

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
CSEA  
Available on Infoscience
October 8, 2009
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/43460
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