Modeling the structure of clusters of C60 molecules

Doye, J. P. K.; Wales, D. J.; Branz, W.; Calvo, F.

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Modeling the structure of clusters of C₆₀ molecules

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Branz, W.
Miscellaneous, Max Planck Institute for Solid State Research, Max Planck Society;

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Doye, J. P. K., Wales, D. J., Branz, W., & Calvo, F. (2001). Modeling the structure of clusters of C₆₀ molecules. Physical Review B, 64(23): 235409.

Cite as: https://hdl.handle.net/21.11116/0000-000E-E523-8

Abstract

We locate putative global minima for (C-60)(N) clusters modeled
by the potential of Pacheco and Prates-Ramalho up to N=105.
These minima are based on icosahedral packing up to N=15, but
above this size the lowest-energy structures are decahedral or
close packed. Although structures based on the 98-molecule
Leary tetrahedron, which have been inferred from experiment,
are not lowest in energy for this potential, an examination of
the energetics of a growth sequence leading to the Leary
tetrahedron lends further support to the experimental
assignments. An analysis of the potential energy surface
topography and the thermodynamics of two example clusters
indicates that the multiple-funnel topography is likely to have
a strong influence on the dynamics of structure formation and
that solid-solid transitions driven by differences in
vibrational entropy are likely to be common.