Program Fullerene: A software package for constructing and analyzing structures of regular fullerenes

Authors

  • Peter Schwerdtfeger,

    Corresponding author
    1. Centre of Theoretical Chemistry and Physics, The New Zealand Institute for Advanced Study, Massey University Auckland, Auckland, New Zealand
    2. Fachbereich Chemie, Philipps-Universität Marburg, Marburg, Germany
    • Centre of Theoretical Chemistry and Physics, The New Zealand Institute for Advanced Study, Massey University Auckland, Private Bag 102904, Auckland 0745, New Zealand. E-mail: p.a.schwerdtfeger@massey.ac.nz

    Search for more papers by this author
  • Lukas Wirz,

    1. Centre of Theoretical Chemistry and Physics, The New Zealand Institute for Advanced Study, Massey University Auckland, Auckland, New Zealand
    Search for more papers by this author
  • James Avery

    1. Niels Bohr Institute, University of Copenhagen, Copenhagen, Denmark
    Search for more papers by this author

Abstract

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. © 2013 Wiley Periodicals, Inc.

Ancillary