The Effect of the Range of the Potential
on the Structure and Stability of Simple Liquids:
From Clusters to Bulk, from Sodium to C60
Jonathan P. K. Doye and David J. Wales
J. Phys. B 29, 4859-4894 (1996)
For systems with sufficiently short-ranged interparticle forces,
such as some colloidal systems and perhaps C60,
the liquid phase can be thermodynamically unstable.
By analysing the effect of the range of the interatomic forces on the
multidimensional potential energy surfaces of bulk material and clusters,
a microscopic view of this phenomenon is provided.
Structural analysis of the minima on the potential energy surface provides evidence for the
polytetrahedral character of the liquid phase, and allows us to examine the evolution
of the phase-like forms of clusters to the bulk limit.
We find that essentially bulk-like liquid structure can develop
in clusters with as few as 55 atoms.The effect of the range of
the potential on the thermodynamics is illustrated by a series of
simulations of 55-atom clusters.
For small clusters bound by long-ranged potentials the lowest energy minimum has an
amorphous structure typical of the liquid-like state.
This suggests an explanation for the transition from electronic to geometric magic numbers
observed in the mass spectra of sodium clusters.
full article can be obtained from J. Phys. B online if you have
See also the entry for
Morse clusters in the Cambridge Cluster Database.
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J. Doye © 1996