2013/04/04 by Peter Schwerdtfeger, Lukas Wirz, Lukas N. Wirz +2 · 1 citation
Chemistry · Materials Science · #Carbon Nanotubes in Composites #Fullerene Chemistry and Applications #Graphene research and applications
paper · doi:10.1002/jcc.23278
openalex publication_date 2013/04/04 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/11
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 Goldberg-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 in a Linux or UNIX environment.