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CH2 group migration between the H-terminated 2×1 reconstructed {100} and {111} surfaces of diamond

Published online by Cambridge University Press:  31 January 2011

James C. Richley ,
Jeremy N. Harvey  and
Mike N.R. Ashfold
James C. Richley
Affiliation:
[email protected], University of Bristol, School of Chemistry, Bristol, United Kingdom
Jeremy N. Harvey
Affiliation:
[email protected], University of Bristol, School of Chemistry, Bristol, United Kingdom
Mike N.R. Ashfold
Affiliation:
[email protected], University of Bristol, School of Chemistry, Bristol, United Kingdom
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Abstract

Various possible routes for the migration of a CH2 group between the H-terminated 2×1 reconstructed {100} surface and the H-terminated {111} surface of diamond have been explored using a hybrid quantum mechanical/molecular mechanical method. The calculated energies suggest that movement of such surface bound species across step edges should be a facile process under typical diamond growth conditions, and that such migrations are significant contributors to the observed morphologies of diamond grown by chemical vapor deposition methods.

Keywords

diamondcrystal growthsurface chemistry
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1203: Symposium J – Diamond Electronics and Bioelectronics-Fundamentals to Applications III , 2009 , 1203-J17-32
Copyright
Copyright © Materials Research Society 2010

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