Systematic study of structures and stabilities of fullerenes
- 15 September 1992
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 46 (11) , 7333-7336
- https://doi.org/10.1103/physrevb.46.7333
Abstract
We describe a scheme to generate the ground-state network for carbon clusters. Combining this scheme with an accurate tight-binding potential for carbon, we have systematically studied the ground-state structures of fullerenes from to . Clusters of sizes 60, 70, and 84 are found to be energetically more stable than their neighbors. The occurrence of the more abundant fullerene sizes is related to the fragmentation stability and chemical reactivity of the clusters obtained from our calculations.
Keywords
This publication has 20 references indexed in Scilit:
- Isolation of C76, a chiral (D2) allotrope of carbonNature, 1991
- Theoretical studies of the fullerenes: C34 to C70Chemical Physics Letters, 1991
- MNDO study of large carbon clustersJournal of the American Chemical Society, 1991
- The Higher Fullerenes: Isolation and Characterization of C 76 , C 84 , C 90 , C 94 , and C 70 O, an Oxide of D 5h -C 70Science, 1991
- Faraday communications. Three candidates for the structure of C84Journal of the Chemical Society, Faraday Transactions, 1991
- Solid C60: a new form of carbonNature, 1990
- Isolation, separation and characterisation of the fullerenes C60 and C70: the third form of carbonJournal of the Chemical Society, Chemical Communications, 1990
- Elemental carbon cagesJournal of the American Chemical Society, 1988
- Systematics of bonding in non-icosahedral carbon clustersTheoretical Chemistry Accounts, 1988
- C60: BuckminsterfullereneNature, 1985