Hostname: page-component-78c5997874-8bhkd Total loading time: 0 Render date: 2024-11-11T03:03:09.920Z Has data issue: false hasContentIssue false
  • English
  • Français

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
Get access

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

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

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