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Molecular Dynamic Simulations of Semiconductor Clusters

Published online by Cambridge University Press:  15 February 2011

Girlta S. Dubey  and
Godfrey Gumbs
Girlta S. Dubey
Affiliation:
Department of Physics and Astronomy, Hunter College, City University of New York, 695 Park Avenue, New York, NY 10021
Godfrey Gumbs
Affiliation:
Department of Physics and Astronomy, Hunter College, City University of New York, 695 Park Avenue, New York, NY 10021
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Abstract

Molecular dynamics simulations are carried out for silicon clusters to analyze the effect of heating and cooling on their structural properties. The calculations are based on the Kaxiras and Pandey potential which has been derived from a microscopic calculation with the density functional method. Results for the cluster formation are presented for different rates of cooling and heating. Our simulations clearly show the dependence of the patterns on the cooling and heating rates as well as the way in which these clusters evolve. Our results indicate that the structures are most stable when the rate of loss of thermal energy is slow and the potential energy is lowest.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 452 , 1996 , 45
Copyright
Copyright © Materials Research Society 1997

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References

REFERENCES

1.Kroto, H.W., Heath, J.R., O'Brien, S.C., Curl, R.F., and Smalley, R.E., Nature 318, 962 (1985).Google Scholar
2.Kratschmer, W., Lamb, L.D., Fostiroupoulos, K., and Huffman, D.R., Nature 347, 354 (1990).Google Scholar
3.Pettifor, D.G., Solid State Physics 40, 43 (1987).Google Scholar
4.Jarrold, M.F. et al. , J. Chem. Phys. 90, 3615 (1989).Google Scholar
5.Smalley, R.E. et al. , J. Chem. Phys. 87, 2397 (1987).Google Scholar
6.Kaxiras, E., Phys. Rev. Lett. 64, 551 (1990).Google Scholar
7.Kaxiras, E. and Pandey, K.C., Phys. Rev. B 38, 12736 (1988).Google Scholar
8.Nosé, S., Mol. Phys. 52, 255 (1984); J. Chem. Phys. 81, 511 (1984).Google Scholar
9.Raghavachari, K., J. Chem. Phys. 84, 5672 (1986).Google Scholar
10.Binggeli, N., Martins, J.L., and Chelikowsky, J.R., Phys. Rev. Lett. 68, 2956 (1992).Google Scholar