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A Tight-Binding Model for Molecular Dynamics of Carbon-Hydrogen Systems

Published online by Cambridge University Press:  28 February 2011

G. Kopidakis,
C.Z. Wang,
C.M. Soukoulis and
K.M. Ho
G. Kopidakis
Affiliation:
Ames Laboratory and Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011
C.Z. Wang
Affiliation:
Ames Laboratory and Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011
C.M. Soukoulis
Affiliation:
Ames Laboratory and Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011
K.M. Ho
Affiliation:
Ames Laboratory and Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011
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Abstract

A model for studying carbon-hydrogen systems with molecular dynamics (MD) is developed based on an empirical tight-binding approach for the calculation of the interatomic forces. The parameters involved are obtained by fitting to the structure of methane. The transferability of the model is tested by reproducing accurately several electronic, structural, and vibrational properties of hydrocarbon molecules. Ab initio results on carbon clusters with hydrogen are compared with the results obtained with our model.

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References

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