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Monte Carlo simulation of an argon cluster confined in zeolite $NaCaA^\hspace{3mm}1$

Chitra, R and Yashonath, S (1996) Monte Carlo simulation of an argon cluster confined in zeolite $NaCaA^\hspace{3mm}1$. In: Chemical Physics Letters, 252 (5-6). pp. 384-388.

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A Monte Carlo simulation of a thirteen-atom argon cluster in supercages of zeolite NaCaA is reported. The confined cluster undergoes distortion giving a peak in the angle distribution function at around 90°. The structure, energetics and other properties are dictated by a competition between guest-guest and guest-zeolite interactions. It is found that the duster melts in the region from 25 to 40 K. The change in \delta during melting is smaller than that observed for bulk matter or that for the free cluster, which we attribute to confinement.

Item Type: Journal Article
Publication: Chemical Physics Letters
Publisher: Elsevier
Additional Information: Copyright of this article belongs to Elsevier.
Department/Centre: Division of Interdisciplinary Sciences > Supercomputer Education & Research Centre
Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited: 12 Jan 2007
Last Modified: 19 Sep 2010 04:33
URI: http://eprints.iisc.ac.in/id/eprint/9299

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