Program Fullerene: A software package for constructing and analyzing structures of regular fullerenes |
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Authors: | Peter Schwerdtfeger Lukas Wirz James Avery |
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Institution: | 1. Centre of Theoretical Chemistry and Physics, The New Zealand Institute for Advanced Study, Massey University Auckland, , Auckland, 0745 New Zealand;2. Fachbereich Chemie, Philipps‐Universit?t Marburg, , Marburg, D‐35032 Germany;3. Niels Bohr Institute, University of Copenhagen, , Copenhagen, 2100 Denmark |
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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. |
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Keywords: | fullerenes 3D and 2D embedding algorithms force‐field optimizations graph theory topological indicators Hamiltonian cycles |
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