Classification of fullerene isomers using local topological descriptors

Publication Name: Materials Science Forum

Publication Date: 2010-01-01

Volume: 659

Issue: Unknown

Page Range: 447-451

Description:

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. © (2010) Trans Tech Publications.

Open Access: Yes

DOI: 10.4028/www.scientific.net/MSF.659.447

Authors - 4