Structural Predictions for (C60)N
Clusters with an All-Atom Potential
Jonathan P. K. Doye, Andreas Dullweber and David J. Wales
Chem. Phys. Lett. 269, 408-412 (1997)
Abstract
We calculate the structures of neutral (C60)N
clusters up to N=56 using an all-atom potential to test our prediction that
face-centred-cubic geometries are favourable at small sizes due to the short range
of the intermolecular potential.
We find that above N=17 the lowest energy structures are either decahedral
or face-centred-cubic rather than icosahedral and
discuss how these conclusions might be probed experimentally.
The full paper is available from the
Science Direct
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