Thermal and geometric properties of alloy clusters studied with Brownian-type isothermal molecular dynamics simulations

Tsung Wen Yen, S. K. Lai, N. Jakse, J. L. Bretonnet

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Abstract

We report a Brownian isothermal molecular dynamics simulation study of bimetallic clusters. Beginning at their lowest energy structures which were obtained from a recently developed algorithm, we investigate the effect of temperature on the thermal and geometric of Cum Aun-m at given nuclearity n. We study in particular the change in temperature of the relative root-mean-squared bond length fluctuation δ so-called Lindemann parameter and exploit the underlying mechanism that leads to its thermal variation. We then discuss the correlation of δ to the specific heat which is used generally to deduce the bulklike melting of bimetallic clusters. The mismatch quite often seen at the melting temperature between δ and specific heat can now be understood better.

Original languageEnglish
Article number165420
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume75
Issue number16
DOIs
StatePublished - 30 Apr 2007

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