Hostname: page-component-78c5997874-dh8gc Total loading time: 0 Render date: 2024-11-18T01:19:00.878Z Has data issue: false hasContentIssue false
  • English
  • Français

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
Get access

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.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 358: Symposium F – Microcrystalline and Nanocrystalline Semiconductors , 1994 , 73
Copyright
Copyright © Materials Research Society 1995

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

REFERENCES

1 see for example Allen, M.P. and Tildesley, D. J., Computer Simulation of Liquids (Clarendon Press, Oxford, 1987).Google Scholar
2 Car, R. and Parrinello, M., Phys. Rev. Lett. 55, 2471 (1985).Google Scholar
3 Wang, C.Z., Ho, K.M., Chang, C.T., Computational Materials Science 2, 93 (1994).Google Scholar
4 Xu, C.H., Wang, C.Z., Chan, C.T. and Ho, K.M., J.Phys.:Condens. Matter 4, 6047 (1992).Google Scholar
5 Goodwin, L., Skinner, A.J. and Pettifor, D.G., Europhys. Lett. 9, 701 (1989).Google Scholar
6 Wang, C.Z., Ho, K.M., and Chan, C.T., Phys. Rev. Lett. 70, 611 (1993).Google Scholar
7 Wang, X.Q. et al. unpublished, private communication.Google Scholar
8 Mijoule, C., Leclerq, J.-M., Odiot, S., and Fliszar, S., Can.J.Chem. 63, 1741 (1985).Google Scholar
9 Hirota, E., J. Mol. Spectrosc. 77, 213 (1979).Google Scholar
10 Becke, Axel D., J. Chem. Phys. 96, 2155 (1992), and experimental references therein.Google Scholar
11 Gray, D.L. and Robiette, A.G., Mol. Phys., 37, 1901 (1979).Google Scholar
12 Hirota, E., Endo, Y., Saito, S., Yoshida, K., Yamaguchi, I., Machida, K., J. Mol. Spectrosc. 89, 223 (1981).Google Scholar
13 Hirota, E., Endo, Y., Saito, S., Duncan, J.L., J. Mol. Spectrosc. 89, 285 (1981).Google Scholar
14 Hehre, W.J., Radom, L., Schleyer, P., and Pople, J.A., Ab Initio Molecular Orbital Theory (John Wiley & Sons, New York, 1986).Google Scholar
15 Herzberg, G., Molecular Spectra and Molecular Structure III. Electronic Spectra and Electronic Structure of Polyatomic Molecules (Krieger Publishing Company, Malabar, Florida, 1991).Google Scholar
16 Briddon, P., Jones, R. and Lister, G.M.S., J. Phys. C 21, L1027 (1988).Google Scholar
17 Chou, C.H. and Estreicher, S.K., Phys. Rev. B 42, 9486 (1990).Google Scholar