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Empirical Interatomic Potential for Si-H Interactions

Published online by Cambridge University Press:  15 February 2011

M.V. Ramana Murty ,
Harry A. Atwater  and
Thomas J. Watson
M.V. Ramana Murty
Affiliation:
Laboratory of Applied Physics California Institute of Technology, CA 91125
Harry A. Atwater
Affiliation:
Laboratory of Applied Physics California Institute of Technology, CA 91125
Thomas J. Watson
Affiliation:
Laboratory of Applied Physics California Institute of Technology, CA 91125
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Abstract

An empirical TersofF-type interatomic potential has been developed for describing Si-H interactions. The potential gives a reasonable fit to bond lengths, angles and energetics of silicon hydride molecules and hydrogen-terminated silicon surfaces. The frequencies of most vibrational modes are within 15% of the experimental and ab initio theory values. The potential is computationally efficient and suitable for molecular dynamics investigations of various processing treatments of hydrogen-terminated silicon surfaces.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 317: Symposium B – Mechanisms of Thin Film Evolution , 1993 , 355
Copyright
Copyright © Materials Research Society 1994

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