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The Journal of Chemical Physics : Melting scenario in metallic clusters

By P. J. Hsu, J. S. Luo, S. K. Lai, J. F. Wax, and J.-L. Bretonnet

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Book Id: WPLBN0002169498
Format Type: PDF eBook :
File Size: Serial Publication
Reproduction Date: 18 November 2008

Title: The Journal of Chemical Physics : Melting scenario in metallic clusters  
Author: P. J. Hsu, J. S. Luo, S. K. Lai, J. F. Wax, and J.-L. Bretonnet
Volume: Issue : November 2008
Language: English
Subject: Science, Physics, Natural Science
Collections: Periodicals: Journal and Magazine Collection (Contemporary), The Journal of Chemical Physics Collection
Publication Date:
Publisher: American Institute of Physics


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Hsu, J. S. Luo, S. K. Lai, J. F. Wax, And J.-L. Bretonne, P. J. (n.d.). The Journal of Chemical Physics : Melting scenario in metallic clusters. Retrieved from

Description: The isothermal Brownian-type molecular dynamics simulation has been applied to study the melting behavior of bimetallic clusters. It was found that the specific heat and Lindermann-like parameter customarily used in bulk system to describe solid-liquid transition show incongruity in the predicted melting temperature Tmelt. The underlying mechanisms that lead to the incompatibility of Tmelt separately deduced from these two quantities were analyzed further. To gain insight into the melting behavior, we calculated in addition the velocity autocorrelation function and its Fourier transform, the power spectrum, and extracted from them the Tmelt. It appears that the Tmelt inferred from the latter quantities is closer to that deduced from the principal peak position of specific heat. Two bimetallic clusters, namely, Ag1Cu13 and Au1Cu13, were selected for a thorough investigation. In the context of cluster morphology, we scrutinized the atomic distributions of Ag1Cu13, Au1Cu13, and Cu14 and effected a comparative study between a bimetallic cluster and a pure cluster so as to learn from comparison the differences in the thermal reaction of atoms, in particular, the impurity atom in the bimetallic cluster. On analyzing the dynamical data, we observed at a lower temperature (T⪡Tmelt) migrational relocation of atoms whose dynamics was superimposed at an intermediate temperature (T


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