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Atomic and Electronic Properties of Small Hydrogenated Silicon Clusters: Si6H2m and Si6H+2m+1

Published online by Cambridge University Press:  15 February 2011

Takehide Miyazaki ,
Ivan Stich ,
Tsuyoshi Uda  and
Kiyoyuki Terakura
Takehide Miyazaki
Affiliation:
JRCAT, National Institute for Advanced Interdisciplinary Research, 1–1–4 Higashi, Tsukuba 305, Japan Electrotechnical Laboratory, 1–1–4 Umezono, Tsukuba 305, Japan.
Ivan Stich
Affiliation:
JRCAT, Angstrom Technology Partnership, 1–1–4 Higashi, Tsukuba 305, Japan
Tsuyoshi Uda
Affiliation:
JRCAT, Angstrom Technology Partnership, 1–1–4 Higashi, Tsukuba 305, Japan
Kiyoyuki Terakura
Affiliation:
JRCAT, National Institute for Advanced Interdisciplinary Research, 1–1–4 Higashi, Tsukuba 305, Japan
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Abstract

The atomic and electronic structures of Si6H2m and Si6H+2m+1 clusters have been investigated in the framework of density-functional theory. For both neutral and ionized clusters we found the structure to belong to one of four distinct structural families. A molecular-orbital picture of hydrogenation is presented. From the calculated formation energies of these clusters, we infer the relative stability of the different structural families discussed.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 452 , 1996 , 51
Copyright
Copyright © Materials Research Society 1997

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References

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