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Hydrogenation Effects on Structures of Silicon Clusters

Published online by Cambridge University Press:  10 February 2011

Takehide Miyazaki ,
Ivan Stich ,
Tsuyoshi Uda  and
Kiyoyuki Terakura
Takehide Miyazaki
Affiliation:
Joint Research Center for Atom Technology National Institute for Advanced Interdisciplinary Research 1-1-4 Higashi, Tsukuba 305, Japan
Ivan Stich
Affiliation:
Joint Research Center for Atom Technology Angstrom Technology Partnership 1-1-4 Higashi, Tsukuba 305, Japan
Tsuyoshi Uda
Affiliation:
Joint Research Center for Atom Technology Angstrom Technology Partnership 1-1-4 Higashi, Tsukuba 305, Japan
Kiyoyuki Terakura
Affiliation:
Joint Research Center for Atom Technology National Institute for Advanced Interdisciplinary Research 1-1-4 Higashi, Tsukuba 305, Japan
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Abstract

We have performed an ab initio geometry optimization of hydrogenated silicon clusters Si6Hx,(O ≤ x ≤ 12), within the generalized gradient approximation (GGA-PW91) in the density-functional theory. We have found that hydrogenation of Si6 clusters provides contrasting effects on their stable structures depending on x. From calculation of zeropoint corrected formation energies, we also found bistability of silicon clusters in the existence of hydrogen.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 408: Symposium P – Materials Theory, Simulations, and Parallel Algorithms , 1995 , 533
Copyright
Copyright © Materials Research Society 1996

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