Monte Carlo Studies of Argon Clusters Confined in Zeolites
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.
KeywordsInteraction Energy Melting Behaviour Cluster Atom Total Interaction Energy Free Cluster
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- 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
- 11.Frantz, D.D. J. Chem. Phys., 1995, 102, 3747 (1995).Google Scholar
- 17.Englesfield, E.J., in Computer Simulation of Solids (eds. C.R.A. Catlow & W.C. Mackrodt Springer-Verlag, Berlin, 1982 ).Google Scholar
- 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
- 20.Metropolis, N., Rosenbluth, A., Rosenbluth, M., Teller, A., and Teller, E. J. Chem. Phys., 1087 (1953).Google Scholar
- 21.Yashonath, S. and Santikary, P. J. Phys. Chem., 97, 13778.Google Scholar
- 24.Chitra, R. and Yashonath, S. J. Phys. Chem., in press.Google Scholar
- 25.Bixon, M. and Jortner, J. J. Chem. Phys., 1631 (1989).Google Scholar