Melting behavior of Ag14 cluster: An order parameter by instantaneous normal modes

Ping Han Tang*, Ten-Ming Wu, P. J. Hsu, S. K. Lai

*Corresponding author for this work

Research output: Contribution to journalArticle

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Abstract

This paper studies the melting behavior of Ag14 cluster employing the instantaneous normal mode (INM) analysis that was previously developed for bimetallic cluster Ag17Cu2. The isothermal Brownian-type molecular dynamics simulation is used to generate atom configurations of Ag14 at different temperatures up to 1500 K. At each temperature, these atomic configurations are then analyzed by the INM technique. To delve into the melting behavior of Ag14 cluster which differs from Ag17Cu2 by the occurrence of an anomalous prepeak in the specific heat curve in addition to the typical principal peak, we appeal to examining the order parameter τ(T) defined in the context of the INM method. Two general approaches are proposed to calculate τ(T). In one, τ(T) is defined in terms of the INM vibrational density of states; in another, τ(T) is defined considering the cluster as a rigid body with its rotational motions described by three orthogonal eigenvectors. Our results for Ag14 by these two methods indicate the mutual agreement of τ(T) calculated and also the consistent interpretation of the melting behavior with the specific heat data. The order parameter τ(T) provides in addition an insightful interpretation between the melting of clusters and the concept of broken symmetry which has been found successful in studies of the melting transition of bulk systems.

Original languageEnglish
Article number244304
JournalJournal of Chemical Physics
Volume137
Issue number24
DOIs
StatePublished - 28 Dec 2012

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