C{sub 62}: Theoretical evidence for a nonclassical fullerene with a heptagonal ring

Journal Article · Thu Sep 26 00:00:00 EDT 1996 · Journal of Physical Chemistry

DOI:https://doi.org/10.1021/jp961306o· OSTI ID:405303

Ayuela, A; Schmidt, R; Seifert, G ^[1]; Fowler, P W; Mitchell, D ^[2]; Zerbetto, F ^[3]

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1. Technische Universitaet Dresden (Germany)
2. Univ. of Exeter (United Kingdom)
3. Universita di Bologna (Italy)

Six different levels of theory agree in predicting a C{sub 62} cage with one heptagonal, 13 pentagonal, and 19 hexagonal rings to be of lower total energy than all 2385 `classical` 12-pentagon fullerene isomers. At the LDA level of density functional theory the nonclassical structure, which uniquely has three pentagon-pentagon and five pentagon-heptagon edges, is more stable than its nearest fullerene rival by 36 kJ mol{sup -1}. 27 refs., 2 figs., 1 tab.

• OSTI ID: 405303
• Journal Information: Journal of Physical Chemistry, Journal Name: Journal of Physical Chemistry Journal Issue: 39 Vol. 100; ISSN JPCHAX; ISSN 0022-3654
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
99 GENERAL AND MISCELLANEOUS
CALCULATION METHODS
FULLERENES
ISOMERS
MOLECULAR MODELS
MOLECULAR STRUCTURE
OPTIMIZATION
STRUCTURAL CHEMICAL ANALYSIS