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.
The full article can be obtained from Springer.
See also the entry for
Morse clusters in the Cambridge Cluster Database.
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