AB-INITIO CALCULATION OF THE HYDROGEN MOLECULE IN SILICON

Authors
NAKAMURA KG ISHIOKA K KITAJIMA M MURAKAMI K
Citation
Kg. Nakamura et al., AB-INITIO CALCULATION OF THE HYDROGEN MOLECULE IN SILICON, Solid state communications, 101(10), 1997, pp. 735-738
Citations number
19
Categorie Soggetti
Physics, Condensed Matter
Journal title
Solid state communications → ACNP
ISSN journal
00381098
Volume
101
Issue
10
Year of publication
1997
Pages
735 - 738
Database
ISI
SICI code
0038-1098(1997)101:10<735:ACOTHM>2.0.ZU;2-3
Abstract
We have calculated potentials of hydrogen molecules in the silicon clu sters (Si10H16) by the ab initio Hartree-Fock method. A tetrahedral si te for the hydrogen molecule is a stable trapping site and the calcula ted vibrational frequency of the hydrogen molecule is 4470 cm(-1), whi ch agrees resonably with the experimentally obtained frequency of H-2 in silicon crystal. (C) 1997 Published by Elsevier Science Ltd.