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Ab Initio Quantum Chemical Studies of Hydrogen and Halogen Migration on the Diamond (110) Surface

Published online by Cambridge University Press:  15 February 2011

M. S. Melnik ,
D. G. Goodwin  and
W. A. Goddard III
M. S. Melnik
Affiliation:
Division of Engineering and Applied Science (104–44) Materials and Molecular Simulation Center, Beekman Institute (139–74), California Institute of Technology, Pasadena, CA91125
D. G. Goodwin
Affiliation:
Division of Engineering and Applied Science (104–44)
W. A. Goddard III
Affiliation:
Materials and Molecular Simulation Center, Beekman Institute (139–74), California Institute of Technology, Pasadena, CA91125
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Abstract

Activation energies for the migrations of H, F, and Cl on the diamond C(110) surface are calculated by quantum chemical methods using hydrocarbon cluster Models. The calculations include extensive basis sets with Many-body effects at the level of single and double excitations from Hartree-Fock and Complete-Active-Space wavefunctions. The calculated activation barriers for the (1,2) and (1,3) Migrations indicate that such migrations are too slow to compete with gas-surface reactions during chemical-vapor deposition of diamond. However, the (1,4) migrations of both H and Cl are calculated to be sufficiently fast to compete with gas-surface reactions under typical diamond growth conditions.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 317: Symposium B – Mechanisms of Thin Film Evolution , 1993 , 349
Copyright
Copyright © Materials Research Society 1994

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References

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