Theoretical Predictions of Structure and Thermodynamics in the Large Cluster Regime

David J. Wales and Jonathan P. K. Doye

Abstract

We consider the prospects for future theoretical work on clusters containing 10^3-10^4 atoms in the light of recent progress made for smaller systems. The thermodynamics of these finite systems is now quite well understood in principle, in terms of the necessary and sufficient conditions for loops to appear in thermodynamic functions and the relation to short-time average properties via order parameters. For larger systems we predict the conditions under which the simple two-state model must be replaced by partition functions which allow phase separation to occur. We also show how the range of the potential affects the favoured morphologies for clusters in this size regime. Constructing correlation diagrams for the energy of minima corresponding to the solid-like and liquid-like regions of phase space as a function of the range of the potential leads to a simple explanation for the anomalous behaviour of bulk C60. Insight is also gained into the structure of liquids and the competition between electronic and geometrical effects in determining the `magic numbers' observed for metal clusters.

See also the entry for Morse clusters in the Cambridge Cluster Database.
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J. Doye © 1996