Structures of large fullerenes: C60 to C94

Abstract A systematic study of the structures of large carbon fullerenes ranging from C 60 to C 94 is performed. We first generate the topological networks for candidate structures using an efficient cage network generation scheme. The resultant networks were relaxed with tight-binding molecular dynamics to obtain the ground-state structures for various low-energy isomers. Unlike the buckminsterfullerene C 60 , the large carbon fullerenes prefer structures with low symmetry and several isomers can be very close in energy and may coexist in synthesis.

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