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Defective Buckyballs: Alternative Structural Isomers of C60

Published online by Cambridge University Press:  25 February 2011

Krishnan Raghavachari  and
Celeste M. Rohlfing
Krishnan Raghavachari
Affiliation:
AT&T Bell Laboratories, Murray Hill, NJ 07974
Celeste M. Rohlfing
Affiliation:
Sandia National Laboratories, Livermore, CA 94551–0969
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Abstract

Alternative isomerie structures of C60 spheroids have been investigated using semiempirical and ab initio quantum chemical techniques. Unlike the icosahedral ground state, these isomers are characterized by the presence of pentagonal rings adjacent to each other. The lowest energy alternative isomer of C60 has two such pairs of edge-sharing pentagons and lies = 2 eV higher in energy than the ground state. Isomers containing three and four pairs of adjacent pentagons have also been studied in detail. Overall, the energy contributions of these adjacent pentagonal defects are additive, with each defect making the structure less stable by = 1 eV.

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