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

研究成果: 雜誌貢獻期刊論文同行評審

13 引文 斯高帕斯(Scopus)

摘要

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.

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文章編號165420
期刊Physical Review B - Condensed Matter and Materials Physics
75
發行號16
DOIs
出版狀態已出版 - 30 4月 2007

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