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)


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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