Melting scenario in metallic clusters

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

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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, Ag1 Cu13 and Au1 Cu13, were selected for a thorough investigation. In the context of cluster morphology, we scrutinized the atomic distributions of Ag1 Cu13, Au1 Cu13, 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< Tmelt) by permutations between atoms, and at a higher temperature (T≈ Tmelt), liquidlike or even gaslike behavior.

Original languageEnglish
Article number194302
JournalJournal of Chemical Physics
Issue number19
StatePublished - 2008


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