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The geometry of small fullerene cages: C 20 to C 70

1992; American Institute of Physics; Volume: 97; Issue: 7 Linguagem: Inglês

10.1063/1.463854

1520-9032

BL Zhang, CZ Wang, K. M. Ho, C. H. Xu, C. T. Chan,

Carbon Nanotubes in Composites

The ground-state structures of small fullerenes below C70 were determined by tight-binding molecular-dynamics total energy optimization. An efficient simulated annealing scheme was used to generate closed, hollow, spheroidal cage structures for all even-numbered carbon clusters from C20 to C70. As a general trend, fullerenes prefer geometries which separate the pentagonal rings as far apart as possible. Except for C60, C70, and C50, most fullerenes have relatively low symmetries.