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Structural Isomers of C70

Published online by Cambridge University Press:  25 February 2011

Krishnan Raghavachari
Krishnan Raghavachari*
Affiliation:
AT&T Bell Laboratories, Murray Hill, NJ 07974
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Abstract

Alternative isomeric structures of C70 have been investigated using semiempirical and ab initio quantum chemical techniques. As in the case of C60, these isomers are characterized by the presence of pentagonal rings adjacent to each other. The lowest energy alternative isomer of C70 has only one pair of edge-sharing pentagons and lies ≈ 1.4 eV higher in energy than the ground state. This energy difference is smaller than that for the lowest energy alternative isomer of C60 which contains two pairs of adjacent pentagons and lies ≈ 2.0 eV higher in energy than its ground state.

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Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 270: Symposium M – Novel Forms of Carbon , 1992, 287
Copyright
Copyright © Materials Research Society 1992

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References

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