Classical Molecular Dynamics Simulation of Small Metal Clusters
The interaction of phonons with electronic excitations in small metal clusters is a matter of growing interest in recent times1. Unfortunately no theoretical data on the vibrational properties of these aggregates are at the moment available. In this communication we want to present a detailed results on the vibrational properties and thermodynamical behaviour of Na and K metal clusters. In particular we have treated Na8 and K9+ aggregates, which correspond to “magic number” peaks in the abundance distribution of metal clusters, and Nal3, whose importance is related to the dynamics of the melting transition in soft potential aggregates and to the atomic shell-closing behaviour observed in metal clusters2 . Classical Molecular Dynamics (MD) simulations have been made using a phenomenological description of the ion-ion interaction. The softness of the potential which provide an accurate description of the metallic interaction, also plays an important role in determining the behaviour at the solid-liquid phase transition and the anharmonicity effects in the vibrational spectra of the aggregates.
KeywordsConfiguration Interaction Vibrational Property Melting Transition Local Spin Density Approximation Pentagonal Bipyramid
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