Journal
ARS MATHEMATICA CONTEMPORANEA
Volume 15, Issue 2, Pages 487-497Publisher
UP FAMNIT
DOI: 10.26493/1855-3974.1359.b33
Keywords
Fullerene; patch; stability; isolated pentagon rule; Kekule structure; conjugated cycle; cyclic edge-cut
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Funding
- NSFC [11371180, 11871256]
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After fullerenes were discovered, Kroto in 1987 proposed first the isolated-pentagon rule (IPR): the most stable fullerenes are those in which no two pentagons share an edge, that is, each pentagon is completely surrounded by hexagons. To now the structures of the synthesized and isolated (neutral) fullerenes meet this rule. The IPR can be justified from local strain in geometry and pi-electronic resonance energy of fullerenes. If two pentagons abut in a fullerene, a 8-circuit along the perimeter of the pentalene (a pair of abutting pentagons) occurs. This paper confirms that such a 8-circuit is always a conjugated cycle of the fullerene in a graph-theoretical approach. Since conjugated circuits of length 8 destabilize the molecule in conjugated circuit theory, this result gives a basis for the IPR in pi-electronic resonance. We also prove that each 6-circuit (hexagon) and each 10-circuit along the perimeter of a pair of abutting hexagons are conjugated. Two such types of conjugated circuit satisfy the (4n + 2)-rule, and thus stabilise the molecule.
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