The geometry of small fullerene cages: C sub 20 to C sub 70
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)
The ground-state structures of small fullerenes below {ital C}{sub 70} 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 {ital C}{sub 20} to {ital C}{sub 70}. As a general trend, fullerenes prefer geometries which separate the pentagonal rings as far apart as possible. Except for {ital C}{sub 60}, {ital C}{sub 70}, and {ital C}{sub 50}, most fullerenes have relatively low symmetries.
- DOE Contract Number:
- W-7405-ENG-82
- OSTI ID:
- 7274148
- Journal Information:
- Journal of Chemical Physics; (United States), Journal Name: Journal of Chemical Physics; (United States) Vol. 97:7; ISSN JCPSA; ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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