Classification of Fullerene Isomers Using Local Topological Descriptors

Abstract:

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. A method for the structural classification of fullerenes via graph invariants is presented. These graph invariants (called edge-parameters) represent the 9 different types of bonds existing in fullerenes between two neighbouring carbon atoms and they are also applicable to classify the fullerene isomers into equivalence classes. Discriminating performance of edge-parameters has been tested on the sets of C40 and C66 fullerene isomers. It is shown that the stability of C40 and C66 isomers can be efficiently predicted using a novel topological descriptor (Ω) defined as a function of four appropriately selected edge parameters.

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Periodical:

Edited by:

P. J. Szabó and T. Berecz

Pages:

447-451

DOI:

10.4028/www.scientific.net/MSF.659.447

Citation:

T. Réti et al., "Classification of Fullerene Isomers Using Local Topological Descriptors", Materials Science Forum, Vol. 659, pp. 447-451, 2010

Online since:

September 2010

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$35.00

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