Entropic effects on the Size Evolution of Cluster Structure

Abstract

We show that the vibrational entropy can play a crucial role in determining the equilibrium structure of clusters by constructing structural phase diagrams showing how the structure depends upon both size and temperature. These phase diagrams are obtained for example rare gas and metal clusters.

5 pages, 3 figures

References in corpus (5)

• Simulated Tempering: A New Monte Carlo Scheme
• Phase changes in 38 atom Lennard-Jones clusters. I: A parallel tempering study in the canonical ensemble
• Evolution of the Potential Energy Surface with Size for Lennard-Jones Clusters
• On the Thermodynamics of Global Optimization
• New Tetrahedral Global Minimum for the 98-atom Lennard-Jones Cluster

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