The geometry of large fullerene cages: C[sub 72] to C[sub 102]
Journal Article
·
· Journal of Chemical Physics; (United States)
- Ames Laboratory-USDOE, and Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011 (United States)
Combining an efficient simulated annealing scheme for generating closed, hollow, spheroidal cage structures with a tight-binding molecular-dynamics method for energy optimization, the ground-state structure of every even-numbered carbon fullerene from C[sub 72] to C[sub 102] is determined. As a general trend, most ground-state structures of the large fullerenes have relatively low symmetries. In many cases, several isomers of a fullerene are found to have competitively low energies, which suggests that a mixture of these isomers can be observed in experimental prepared samples.
- DOE Contract Number:
- W-7405-ENG-82
- OSTI ID:
- 6817786
- Journal Information:
- Journal of Chemical Physics; (United States), Journal Name: Journal of Chemical Physics; (United States) Vol. 98:4; ISSN JCPSA6; ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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