Propensity rules for the stability of odd-numbered fullerenes: A semiempirical proposal

Journal Article · Wed Mar 20 04:00:00 EST 1996 · Journal of the American Chemical Society

DOI:https://doi.org/10.1021/ja953583z· OSTI ID:226707

Albertazzi, E; Zerbetto, F ^[1]

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1. Lamel, Bologna (Italy)

The structure of C{sub 119} and C{sub 129}, the two lowest odd-numbered fullerenes, are investigated by semiempirical quantum chemical calculations. In the process, the use of a recently proposed parametrization for a tight-binding extended-Hueckel model is validated to study the relative stability of fullerenes. Three general routes for the generation of the structures of odd-numbered fullerenes are described and used to generate systems that can be loosely characterized as having either a four-membered ring or a patch of adjacent pentagons, or a set of multiple connections between the cages of the pristine fullerenes. The structures of the six isomers of C{sub 119} obtained in this manner are optimized and it is confirmed that the more stable isomer of C{sub 119} has C{sub 2} symmetry and forms three bonds between the C{sub 59} and the C{sub 60} moieties. By analogy with C{sub 119}, 56 structures of C{sub 129} are generated and their geometries are optimized. As in the case of C{sub 119}, it is found that the most stable isomer of C{sub 129} can be formed both from the reaction of C{sub 59} with C{sub 70} and from the reaction of C{sub 60} with C{sub 69}. On the basis of the calculation, five propensity rules for the stability of odd-numbered carbon clusters are proposed and a source of exception is discussed. 18 refs., 5 figs., 3 tabs.

• OSTI ID: 226707
• Journal Information: Journal of the American Chemical Society, Journal Name: Journal of the American Chemical Society Journal Issue: 11 Vol. 118; ISSN JACSAT; ISSN 0002-7863
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
99 GENERAL AND MISCELLANEOUS
BINDING ENERGY
FULLERENES
ISOMERS
MATHEMATICAL MODELS
MOLECULAR MODELS
MOLECULAR STRUCTURE
STABILITY
STRUCTURAL CHEMICAL ANALYSIS