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Molecular Dynamic Structure Investigations of the Surface Stability and Adsorption of H, H2, CH3, C2H2: (100) Diamond

Published online by Cambridge University Press:  25 February 2011

Th. Frauenheim ,
P. Blaudeck  and
D. Porezag
Th. Frauenheim
Affiliation:
Technical University, Physics Department, PSF 964, 0–9010 Chemnitz, Germany
P. Blaudeck
Affiliation:
Technical University, Physics Department, PSF 964, 0–9010 Chemnitz, Germany
D. Porezag
Affiliation:
Technical University, Physics Department, PSF 964, 0–9010 Chemnitz, Germany
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Abstract

Surface properties - stability and reconstruction - of clean and hydrogenated diamond (100) have been studied by real temperature molecular dynarnic (MD) simulations using an approximate density functional (DF) theory expanding the total electronic wave function in a minimal basis of localized atomic valence electron orbitals (LCAO - ansatz). The clean surface is highly unstable against a spontaneous dimerization resulting in a 2×1 reconstruction. Atomic hydrogen in the gas phase above the top surface at all temperatures and H2 molecules approaching the center of the dimer bond at room temperature are reactive in breaking the dimer π-bonds forming a monohydrogenated surface which maintains a stable 2×1 structure but with elongated surface C-C dimer bonds remaining stable against continuing hydrogen supply. The dihydrogenated surface taking a 1×1 structure, because of steric overcrowding dynamically becomes unstable against forming a 1×1 (alternating) di-, monohydrogenated surface. As first elementary reaction processes which may be discussed in relation to diamond growth we studied the thermal adsorption of CH3 and C2H2 onto a clean 2×l reconstructed (100) diamond surface.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 270: Symposium M – Novel Forms of Carbon , 1992 , 395
Copyright
Copyright © Materials Research Society 1992

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References

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