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Diamond {111} Surface: Graphitization or Reconstruction?

Published online by Cambridge University Press:  15 February 2011

G. Jungnickel ,
D. Porezag ,
Th. Frauenheim ,
W. R. L. Lambrecht ,
B. Segall  and
J. C. Angust
Th. Frauenheim
Affiliation:
Institut für Physik, Theoretische Physik III, Technische Universität Chemnitz, D-09009 Chemnitz, Germany
B. Segall
Affiliation:
Department of Physics, Case Western Reserve University, Cleveland OH 44106-7079, U.S.A.
J. C. Angust
Affiliation:
Department of Chemical Engineering, Case Western Reserve University, Cleveland OH 44106-7217, U.S.A.
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Abstract

The reconstruction of the diamond {1111} surface is re-examined by means of density functional theory based tight-binding molecular dynamics. Evidence is found for competition between a graphitizing tendency leading to an unreconstructed but relaxed 1 × 1 surface and a π-bonded chain-like 2 × 1 reconstruction. The implications of the possible co-existence of these two distinct surface phases for diamond growth are discussed.

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Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 383: Symposium I – Mechanical Behavior of Diamond and Other Forms of Carbon , 1995 , 349
Copyright
Copyright © Materials Research Society 1995

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