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The Generation of Fullerenes

Brinkmann, Gunnar; Goedgebeur, Jan; McKay, Brendan

Description

We describe an efficient new algorithm for the generation of fullerenes. Our implementation of this algorithm is more than 3.5 times faster than the previously fastest generator for fullerenes - fullgen - and the first program since fullgen to be useful for more than 100 vertices. We also note a programming error in fullgen that caused problems for 136 or more vertices. We tabulate the numbers of fullerenes and IPR fullerenes up to 400 vertices. We also check up to 316 vertices a conjecture of...[Show more]

CollectionsANU Research Publications
Date published: 2012
Type: Journal article
URI: http://hdl.handle.net/1885/69401
Source: Journal of Chemical Information and Modeling
DOI: 10.1021/ci3003107

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