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J Chem Phys. 2012 Dec 28;137(24):244304. doi: 10.1063/1.4772096.

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

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1
Institute of Physics, National Chiao-Tung University, Hsinch 300, Taiwan.

Abstract

This paper studies the melting behavior of Ag(14) cluster employing the instantaneous normal mode (INM) analysis that was previously developed for bimetallic cluster Ag(17)Cu(2). The isothermal Brownian-type molecular dynamics simulation is used to generate atom configurations of Ag(14) 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 Ag(14) cluster which differs from Ag(17)Cu(2) 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 Ag(14) 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.

PMID:
23277933
DOI:
10.1063/1.4772096
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