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Effect of confinement in the alpha-cages of zeolite NaCaA on the properties of Ar-13 cluster: A Monte Carlo study

Chitra, R and Yashonath, S (1997) Effect of confinement in the alpha-cages of zeolite NaCaA on the properties of Ar-13 cluster: A Monte Carlo study. In: Proceedings Of The Indian Academy Of Sciences-Chemical Sciences, 109 (3). pp. 189-202.

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Official URL: http://www.ias.ac.in/j_archive/chemsci/109/3/189-2...

Abstract

Monte Carlo simulations are reported for an Ar-13 cluster confined to an alpha-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, delta, on 'melting' is less than that observed for the free cluster.

Item Type: Journal Article
Additional Information: Copyright of this article belongs to Indian Academy of Sciences.
Keywords: Monte Carlo;rare gas cluster;zeolite.
Department/Centre: Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Depositing User: Mr. S Muthuraja
Date Deposited: 09 Jul 2009 11:00
Last Modified: 09 Jul 2009 11:00
URI: http://eprints.iisc.ac.in/id/eprint/18889

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