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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:
j.richley@bristol.ac.uk, University of Bristol, School of Chemistry, Bristol, United Kingdom
Jeremy N. Harvey
Affiliation:
Jeremy.Harvey@bristol.ac.uk, University of Bristol, School of Chemistry, Bristol, United Kingdom
Mike N.R. Ashfold
Affiliation:
Mike.Ashfold@bristol.ac.uk, 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

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