Paper Title:
Classification of Fullerene Isomers Using Local Topological Descriptors
  Abstract

. 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.

  Info
Periodical
Edited by
P. J. Szabó and T. Berecz
Pages
447-451
DOI
10.4028/www.scientific.net/MSF.659.447
Citation
T. Réti, I. László, E. Bitay, T. Došlić, "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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