Structure and dynamics of Lennard-Jones clusters with impurities

  • I. L. Garzón
  • X. P. Long
  • R. Kawai
  • J. H. Weare
Atomic Structure

Abstract

Molecular dynamics simulations and Lennard-Jones potentials have been used to study binary mixed clusters. The low temperature structures, impurity solvation and the melting and freezing transitions for different values of the relative atomic size and interaction energy have been studied forA13B,A12B,A55B andA13B13 clusters. ForA13B large impurities do not solvate even for high interaction energy. ForA55B larger impurities remain on the surface for low interaction energies but solvate as the energy of interaction increases. The presence of the impurity very strongly affects the solid-liquid transition. Icosahedral structures remain as the minimum energy configurations forA13B13 clusters with atoms of the same size and different interaction energies. ForA13B13 clusters with atoms of the same interaction energy and different size, smaller atoms go inside surrounded by the bigger surface atoms.

PACS

36.40.+d 

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References

  1. 1.
    McGinty, D.J.: J. Chem. Phys.58, 4733 (1973); Briant, C.L., Burton, J.J.: J. Chem. Phys.63, 2045 (1975); Jellinek, J., Beck, T.L., Berry, R.S.: J. Chem. Phys.84; 2783 (1986); Berry, R.S., Beck, T.L., Davis, H.L., Jellinek, J.: Adv. Chem. Phys. Vol. LXX (1988)Google Scholar
  2. 2.
    Garzón, I.L., Avalos, M., Blaisten-Barojas, E.: In: Proceedings of the International Symposium on the Physics and Chemistry of Small Clusters, NATO ASI series, ed. Jena, P., Rao, B.K., Khanna, S.N. (eds.) p. 193, New York: Plenum Press 1987; Blaisten-Barojas, E., Garzón, I.L., Avalos-Borja, M.: Phys. Rev. B36, 8447 (1987)Google Scholar
  3. 3.
    Gough, T.E., Knight, D.G., Scoles, G.: Chem. Phys. Lett.97, 155 (1983); Gough, T.E., Mengel, M., Rowntree, P.A., Scoles, G.: J. Chem. Phys.83, 4958 (1985)Google Scholar
  4. 4.
    Verlet, L.: Phys. Rev.159, 98 (1964)Google Scholar

Copyright information

© Springer-Verlag 1989

Authors and Affiliations

  • I. L. Garzón
    • 1
    • 2
  • X. P. Long
    • 2
  • R. Kawai
    • 2
  • J. H. Weare
    • 2
  1. 1.Instituto de FísicaUniversidad Nacional Autonoma de MéxicoEnsenada, Baja CaliforniaMéxico
  2. 2.Department of Chemistry, B-040University of CaliforniaSan Diego, La JollaUSA

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