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Hydrogen Molecule in Silicon Crystal
Published online by Cambridge University Press: 15 February 2011
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.
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- Copyright © Materials Research Society 1997