Effect of confinement in the α-cages of zeolite NaCaA on the properties of Ar_(13) cluster: A Monte Carlo study

摘要

Monte Carlo simulations are reported for an Ar_(13) cluster confined to an α-cage of zeolite A. 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.