Imperfect fullerene structures: Isomers of C{sub 60}

Journal Article · Wed Mar 18 23:00:00 EST 1992 · Journal of Physical Chemistry

DOI:https://doi.org/10.1021/j100185a014· OSTI ID:263238

Raghavachari, K ^[1]; Rohlfing, C M ^[2]

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1. AT & T Bell Labs., Murray Hill, NJ (United States)
2. Sandia National Labs., Livermore, CA (United States)

The structure and energies of several alternative isomeric structures of C{sub 60} spheroids have been computed with semiempirical (MNDO) and ab initio Hartree-Fock molecular orbital techniques. Unlike the ideal icosahedral structure, these isomers are characterized by the presence of two or more pairs of adjacent pentagonal rings. The energy contributions of these adjacent pentagonal defects are roughly additive, with each defect making the structure less stable by {approx_equal} 1 eV. The lowest energy alternative isomer of C{sub 60} has C{sub 2v} symmetry and lies {approx_equal} 2 eV higher in energy than the icosahedral ground-state structure. 23 refs., 7 figs., 1 tab.

• Sponsoring Organization: USDOE
• OSTI ID: 263238
• Journal Information: Journal of Physical Chemistry, Journal Name: Journal of Physical Chemistry Journal Issue: 6 Vol. 96; ISSN JPCHAX; ISSN 0022-3654
• Country of Publication: United States
• Language: English

Related Subjects

40 CHEMISTRY
ELECTRONIC STRUCTURE
FULLERENES
HARTREE-FOCK METHOD
ISOMERS
MATHEMATICAL MODELS
MOLECULAR STRUCTURE