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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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References

1 Goodwin, D. G. and Butler, J.E. in Handbook of Industrial Diamonds and Diamond films, ed. Prelas, M.A., Popovici, G., Bigelow, L.G.. (Marcel Dekker: New York, 1998) pp.527–81.Google Scholar
2 Butler, J.E., Mankelevich, Y.A., Cheesman, A., Ma, J. and Ashfold, M.N.R., J. Phys.: Condens. Matter 21, 364201 (2009).Google Scholar
3 Frenklach, M. and Skokov, S., J. Phys. Chem. B., 101, 3025 (1997).Google Scholar
4 Skokov, S., Weiner, B. and Frenklach, M., J. Phys. Chem,. 88, 7073 (1994).Google Scholar
5 Skokov, S., Weiner, B., Frenklach, M., Frauenheim, Th. and Sternberg, M., Phys. Rev. B., 52, 5426, (1995).Google Scholar
6 Frenklach, M., Skokov, S. and Weiner, B., Nature, 372, 535 (1994).Google Scholar
7 Cheesman, A., Harvey, J.N. and Ashfold, M.N.R., J. Phys. Chem. A., 112, 11436 (2008).Google Scholar
8 Larsson, K. and Carlsson, J.O., Phys. Rev. B., 59, 8315 (1999).Google Scholar
9 Harvey, J.N., Faraday Discuss., 127, 165 (2004).Google Scholar
10 Tsipis, A.C., Orpen, A.G. and Harvey, J.N., Dalton Trans., 2849 (2005).Google Scholar
11 Jaguar, , Schrödinger Inc., Portland, OR, (2000).Google Scholar
12 Ponder, J.W., TINKER: Software Tools for Molecular Design, v4.0: St. Louis, MO (2003).Google Scholar