Wirz, Lukas2; Peter, Schwerdtfeger,2; Avery, James Emil4
1 eScience, The Niels Bohr Institute, Faculty of Science, Københavns Universitet2 Massey University3 Administration, Department of Computer Science, Faculty of Science, Københavns Universitet4 Administration, 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