Structural predictions for (C60)N clusters with an all-atom potential
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.
|Journal||Chem. Phys. Lett.|
Doye, J. P. K, Dullweber, A, & Wales, D. J. (1997). Structural predictions for (C60)N clusters with an all-atom potential. Chem. Phys. Lett., 269, 408–412.