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Theory of Initial Oxidation Stages on Si(100) Surfaces by Spin-Polarized Generalized Gradient Calculation

Published online by Cambridge University Press:  10 February 2011

K. Kato ,
T. Yamasaki ,
T. uda  and
K. Terakura
K. Kato
Affiliation:
Joint Research Center for Atom Technology, c/o National Institute for Advanced Interdisciplinary Research, Tsukuba-shi, Ibaraki, JAPAN.
T. Yamasaki
Affiliation:
Joint Research Center for Atom Technology, c/o National Institute for Advanced Interdisciplinary Research, Tsukuba-shi, Ibaraki, JAPAN.
T. uda
Affiliation:
Joint Research Center for Atom Technology, c/o National Institute for Advanced Interdisciplinary Research, Tsukuba-shi, Ibaraki, JAPAN.
K. Terakura
Affiliation:
Joint Research Center for Atom Technology, c/o National Institute for Advanced Interdisciplinary Research, Tsukuba-shi, Ibaraki, JAPAN.
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Abstract

The chemical reaction of an O2 molecule on the Si(001) surfaces is studied by the ab initio molecular dynamics with the spin-polarized generalized gradient approximation. The dissociative adsorption of an O2 molecule has been found to occur over two adjacent Si(001) dimers with a spin flip-flop transition. The spin-state transition could cause a substantial retardation for dissociative adsorption of an O2 molecule. The C-type defect after chemisorption of a dissociated O2 molecule, however, shows a spin-triplet state, indicating a barrier-less dissociative chemisorption. These results explain well the overall aspects including preferential oxidation of C-type defects found by recent experimental reports.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 408: Symposium P – Materials Theory, Simulations, and Parallel Algorithms , 1995 , 427
Copyright
Copyright © Materials Research Society 1996

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