Ab initio calculation of the hydrogen molecule in silicon

We have calculated potentials of hydrogen molecules in the silicon clusters (Si 10H 16) by the ab initio Hartree-Fock method. A tetrahedral site for the hydrogen molecule is a stable trapping site and the calculated vibrational frequency of the hydrogen molecule is 4470 cm −1, which agrees resonably...

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Bibliographic Details
Published in:Solid state communications 1997-03, Vol.101 (10), p.735-738
Main Authors: Nakamura, K.G., Ishioka, K., Kitajima, M., Murakami, K.
Format: Article
Language:English
Subjects:
A. semiconductors
Condensed matter: electronic structure, electrical, magnetic, and optical properties
D. electronic states
Electron states
Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures
Electronic structure of nanoscale materials : clusters, nanoparticles, nanotubes, and nanocrystals
Elemental semiconductors
Exact sciences and technology
Impurity and defect levels
Physics
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Summary:We have calculated potentials of hydrogen molecules in the silicon clusters (Si 10H 16) by the ab initio Hartree-Fock method. A tetrahedral site for the hydrogen molecule is a stable trapping site and the calculated vibrational frequency of the hydrogen molecule is 4470 cm −1, which agrees resonably with the experimentally obtained frequency of H 2 in silicon crystal.
ISSN:0038-1098
1879-2766
DOI:10.1016/S0038-1098(96)00694-1