Sixty-atom carbon cages

✍ Scribed by X. Liu; D. J. Klein; W. A. Seitz; T. G. Schmalz

• Book ID: 102306530
• Publisher: John Wiley and Sons
• Year: 1991
• Tongue: English
• Weight: 428 KB
• Volume: 12
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.540121015

✦ Synopsis

The enumeration of all 60-atom carbon cages associated to trivalent polyhedra with five-and six-sided faces is addressed. This isomer problem is computationally solved to give 1790 cages, with a further resolution into subclasses of cages with differing numbers p of abutting pairs of pentagonal faces. The individual cages are generated, and then there are computed various graph-theoretic invariants, including Huckel MO energies, HOMO-LUMO gaps, Kekule structure counts, and coqjugated-circuit counts. Associated properties as a function of p are reported and found to be in concert with earlier qualitative arguments. It is found that the most stable of these cages is the unqiue p = 0 Buckminsterfullerene structure.