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An algorithm for computing symmetry of fullerenes

A. R. GILANI1, M. FAGHANI2,*

Affiliation

  1. Department of Mathematics, Islamic Azad University, Tehran South Branch, Tehran, Iran
  2. Department of Mathematics, Payam-e-Noor University, Tehran, Iran

Abstract

Suppose M is a molecule, G is its molecular graph and A = [aij] is the adjacency matrix of G. An Euclidean graph associated to M is defined by a weighted graph with the adjacency matrix D = [dij], where for i ≠ j dij is the Euclidean distance between the nuclei i and j. In this matrix dii can be taken as zero if all the nuclei are equivalent. Otherwise, one may introduce different weights for different nuclei. In this work a simple method is described, by means of which it is possible to calculate the automorphism group of weighted graphs. We apply this method to compute the symmetry of some fullerenes..

Keywords

Topological symmetry, Fullerene.

Citation

A. R. GILANI, M. FAGHANI, An algorithm for computing symmetry of fullerenes, Optoelectronics and Advanced Materials - Rapid Communications, 4, 4, April 2010, pp.556-559 (2010).

Submitted at: Feb. 28, 2010

Accepted at: April 11, 2010