• Effect of confinement in the α-cages of zeolite NaCaA on the properties of Ar13 cluster: A Monte Carlo study

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    • Keywords


      Monte Carlo; rare gas cluster; zeolite

    • Abstract


      Monte Carlo simulations are reported for an Ar13 cluster confined to anα-cage of zeoliteA. The preferred geometry of the confined cluster is different from that of the free cluster. The cluster has a central atom only at low temperatures (below 40 K). The distribution of short-time potential energy averages can exhibit more than two peaks, unlike in the free cluster. This is attributed to the heterogeneous environment provided by the zeolite. The properties of the confined cluster seem to be dictated by a competition between the guest-guest and guest-host interactions. The value of the root-mean-squared bond length fluctuation,δ, on ‘melting’ is less than that observed for the free cluster.

    • Author Affiliations


      R Chitra1 S Yashonath1 2

      1. Solid State and Structural Chemistry Unit, Indian Institute of Science, Bangalore - 560 012, India
      2. Supercomputer Education and Research Centre, Indian Institute of Science, Bangalore - 560 012, India
    • Dates

  • Journal of Chemical Sciences | News

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