Atoms, Molecules and Clusters Kk Phy~ik D © Springer-Vertag 1993 Noble Gas Clusters in Model Zeolite Cavities

Fig. I. Potential function between Ar and the cavity. The radius of cavity Received 16 September 1992 is 6.5 A; the minimum is at 4.38 A, and in this example the interaction of At-cavity is approximately equal to the interaction of Ar-Ar. Abstract. Noble gas atoms trapped in the intracrys-talline cavities of zeolites may form clusters. A classical-mechanical isoenergetic molecular dynamics imulation is 0.02 performed to simulate the dynamical behavior of noble gas clusters in zeolite cavities. To implement the simulation, a model is adopted of a homogeneous spherical cavity with ~ 0.01 Morse interaction between the noble gas atoms and cavity walls. The results for Ar6 clusters indicate that the noble gas clusters in the cavity undergo the same solid/liquid phase changes as in free space, and, at high enough energies, a rapid exchange between atoms adsorbed on the inner surface-o,0 and thosein the interior of the cavity. Mathematical quench-ing is used to investigated the multidimensional potential-0,02 surface of Ar clusters in the cavity