Wirz, Lukas2; Peter, Schwerdtfeger,2; Avery, James Emil4
1 eScience, The Niels Bohr Institute, Faculty of Science, Københavns Universitet2 Massey University3 Department of Computer Science, Faculty of Science, Københavns Universitet4 Department of Computer Science, Faculty of Science, Københavns Universitet
a software package for constructing and analyzing structures of regular fullerenes
Fullerene (Version 4.4), is a general purpose open-source program that can generate any fullerene isomer, perform topological and graph theoretical analysis, as well as calculate a number of physical and chemical properties. The program creates symmetric planar drawings of the fullerene graph, and generates accurate molecular 3D geometries by way of force-field optimization, serving as a good starting point for further quantum theoretical treatments. It includes a number of fullerene-to-fullerene transformations, such as Golberg-Coxeter transforms, Stone-Wales transforms, Endo-Kroto, Yoshida-Fowler, and Brinkmann-Fowler vertex insertions. The program is written in standard Fortran and C++, and can easily be installed on a Linux or UNIX environment.
Journal of Computational Chemistry, 2013, Vol 34, Issue 17, p. 1508-1526