On the Topological Characterization of Fullerene-Like Materials Using Zagreb Indices-Based Topological Descriptors

Abstract

To classify quantitatively the topological structure of all carbon fullerene molecules (fullerene graphs) we suggest a novel two-step method based on the following concept: As a first step, the duals of the fullerene graphs are generated, and as a second step, by using two molecular descriptors called Zagreb indices, we construct appropriately defined topological indices for structural characterization of fullerene isomers. Performing comparative tests on the set of C40 fullerene isomers, it will be demonstrated that the method suggested can be efficiently applicable to the stability prediction of fullerene-like materials.