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J Chem Inf Comput Sci. 2004 Sep-Oct;44(5):1517-20.

Cut-and-unfold approach to fullerene enumeration.

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1
Institute of Spectroscopy, Russian Academy of Sciences, 142190, Troitsk, Moscow Region, Russia. livshits@isan.troitsk.ru

Abstract

A simple and effective approach for the enumeration of fullerene structures is proposed. The method combines the formalism of a fullerene graph cut-and-unfold onto a planar triangular lattice and a topological description of closed quasi-2D clusters. A tabulation of possible fullerene graphs Cn is given for the number of atoms 20 < or = n < or = 150.

PMID:
15446808
DOI:
10.1021/ci0342573
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