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Ab Initio Computation of Thermochemistry and Kinetics in the Oxidation of Gas Phase Silicon Species

Published online by Cambridge University Press:  22 February 2011

Michael R. Zachariah  and
Wing Tsang
Michael R. Zachariah
Affiliation:
Chemical Science and Technology Laboratory, National Institute of Standards and Technology, Gaithersburg, Md 20899
Wing Tsang
Affiliation:
Chemical Science and Technology Laboratory, National Institute of Standards and Technology, Gaithersburg, Md 20899
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Abstract

Ab initio molecular orbital calculations coupled to RRKM reaction rate theory have been conducted on some important reactions involved in the oxidation of silane in a high-temperature/high H2O environment. The results indicate thatH2O acts as an oxygen donor to SiH2 to form H3SiOH or SiH2O. Subsequent reactions involve the formation of (HSiOOH, H2Si(OH)2,:Si(OH)2 or SiO). In turn SiO polymerizes into planar rings, without an activation energy barrier. A list of calculated thermochemical data are also presented for a number of equilibrium species.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 282: Symposium E – Chemical Perspectives of Microelectronic Materials III , 1992 , 493
Copyright
Copyright © Materials Research Society 1993

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References

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