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Hydrogen Molecule in Silicon Crystal

Published online by Cambridge University Press:  15 February 2011

K. G. Nakamura ,
K. Ishioka ,
M. Kitajima  and
K. Murakami
K. G. Nakamura
Affiliation:
National Research Institute for Metals, Sengen, Tsukuba 305, Japan; [email protected]
K. Ishioka
Affiliation:
National Research Institute for Metals, Sengen, Tsukuba 305, Japan; [email protected]
M. Kitajima
Affiliation:
National Research Institute for Metals, Sengen, Tsukuba 305, Japan; [email protected]
K. Murakami
Affiliation:
Institute of Material Science, University of Tsukuba, Tennoudai 1–1–1, Tsukuba 305, Japan
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Abstract

Ab initio Hartree-Fock calculations have been performed on a hydrogen molecule in silicon crystal using a cluster model of Si10H16. The hydrogen molecule is stable at a tetrahedral site of silicon. A calculated vibrational frequency of the hydrogen molecule is in reasonable agreement with the experimentally determined frequency of H2 in the silicon crystal.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 469: Symposium E – Defects and Diffusion in Silicon Processing , 1997 , 229
Copyright
Copyright © Materials Research Society 1997

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References

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