Structures of large fullerenes: C60 to C94

✍ Scribed by B.L. Zhang; C.Z. Wang; K.M. Ho

• Publisher: Elsevier Science
• Year: 1992
• Tongue: English
• Weight: 483 KB
• Volume: 193
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(92)85659-x

✦ Synopsis

A systematic study of the structures of large carbon fullerenes ranging from CeO to C94 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 C6,,, the large carbon fullerenes prefer structures with low symmetry and several isomers can be very close in energy and may coexist in synthesis.