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