Monte Carlo Studies of Argon Clusters Confined in Zeolites

  • R. Chitra
  • S. Yashonath
Conference paper


Properties of confined clusters of argon in zeolites have been investigated using Monte Carlo simulations. Argon clusters of sizes 6, 7 and 13 confined in zeolite NaCaA have properties that are significantly different from those of the free clusters. The melting of Ar13 cluster in zeolite L has also been studied. Results indicate inverse surface melting of the cluster in which the atoms at the core of the cluster acquire significant mobility even before the outer atoms. This is in contrast to free clusters of size greater than 40 which exhibit surface melting. It is shown that the extent of annealing has a significant influence on the melting behaviour of confined clusters. Clusters that have been sufficiently annealed do not exhibit a well-defined melting transition, akin to some non-magic number free clusters. The model of Bixon and Jortner is able to explain the observed behaviour in terms of the underlying energy spectrum.


Interaction Energy Melting Behaviour Cluster Atom Total Interaction Energy Free Cluster 
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  1. 1.
    Berry, S.R. and Cheng, H-P. Physics and Chemistry of Finite Systems: From Clusters to Crystals, Vol. I, 277 Kluwer Academic Pub. (1992).Google Scholar
  2. 2.
    Beck, T.L. and Marchioro II, T.L. Phys. Rev. A 42, 5019 (1990).ADSCrossRefGoogle Scholar
  3. 3.
    Hoare, M.R. and Pal, P. Nature, 230, 5 (1970).ADSGoogle Scholar
  4. 4.
    McGinty, D.J. J. Chem. Phys., 58, 4733 (1973).ADSCrossRefGoogle Scholar
  5. 5.
    Briant, C.L. and Burton, J.J. J. Chem. Phys., 63, 2045 (1975).ADSCrossRefGoogle Scholar
  6. 6.
    Etters, R.D. and Kaelberer, J. Chem. Phys., 66, 5112 (1977).ADSCrossRefGoogle Scholar
  7. 7.
    Etters, R.D. and Kaelberer, Phys. Rev. A, 11, 1068 (1975).ADSCrossRefGoogle Scholar
  8. 8.
    Honeycutt, J.D. and Andersen, H.C. J. Phys. Chem., 91, 4950 (1987).CrossRefGoogle Scholar
  9. 9.
    Adams, J.E. and Stratt, R.M. J. Chem. Phys., 93, 1332 (1990).ADSCrossRefGoogle Scholar
  10. 10.
    Quirke, N. and Sheng, P. Chem. Phys. Lett., 110, 63 (1984).ADSCrossRefGoogle Scholar
  11. 11.
    Frantz, D.D. J. Chem. Phys., 1995, 102, 3747 (1995).Google Scholar
  12. 12.
    Nauchitel, V.V. and Pertsin, A.J. Mol. Phys., 40, 1341 (1980).ADSCrossRefGoogle Scholar
  13. 13.
    Pluth, J.J. and Smith, J.V. J. Am. Chem. Soc., 102, 4704 (1980).CrossRefGoogle Scholar
  14. 14.
    Wright, P.A.; Thomas, J.M.; Cheetham, A.K. and Nowak, A.K. Nature, 318, 611 (1985).ADSCrossRefGoogle Scholar
  15. 15.
    Davis, H.L.; Jellinek, J. and Berry, S.R. J. Chem. Phys., 86, 6456 (1987).ADSCrossRefGoogle Scholar
  16. 16.
    Kiselev, A.V. and Du, P.Q. J. Chem. Soc. Faraday Trans. II, 77, 1 (1981).CrossRefGoogle Scholar
  17. 17.
    Englesfield, E.J., in Computer Simulation of Solids (eds. C.R.A. Catlow & W.C. Mackrodt Springer-Verlag, Berlin, 1982 ).Google Scholar
  18. 18.
    Henson, N.J.; Cheetham, A.K.; Peterson, B.K.; Pickett, S.D. and Thomas, J.M. J. Computer-Aided Mat. Design, 1, 41 (1993).Google Scholar
  19. 19.
    M.P. Allen and D.J. Tildesley, Computer Simulation of Liquids, ( Clarendon Press, Oxford, 1987 ).MATHGoogle Scholar
  20. 20.
    Metropolis, N., Rosenbluth, A., Rosenbluth, M., Teller, A., and Teller, E. J. Chem. Phys., 1087 (1953).Google Scholar
  21. 21.
    Yashonath, S. and Santikary, P. J. Phys. Chem., 97, 13778.Google Scholar
  22. 22.
    Kunz, R.E. and Berry, R.S. Phys. Rev. Lett., 71, 3987 (1993).ADSCrossRefGoogle Scholar
  23. 23.
    Cheng, H-P. and Berry, R.S. Phys. Rev. A., 45, 7969 (1992).ADSCrossRefGoogle Scholar
  24. 24.
    Chitra, R. and Yashonath, S. J. Phys. Chem., in press.Google Scholar
  25. 25.
    Bixon, M. and Jortner, J. J. Chem. Phys., 1631 (1989).Google Scholar

Copyright information

© Springer-Verlag Berlin Heidelberg 1998

Authors and Affiliations

  • R. Chitra
    • 1
  • S. Yashonath
    • 1
    • 2
  1. 1.Solid State and Structural Chemistry UnitBangaloreIndia
  2. 2.Supercomputer Education and Research Centre Indian Institute of ScienceBangaloreIndia

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