The Hamiltonian cycle part of the program uses the code by Babic:Ĥ) D. Avery, "The Topology of Fullerenes", Wiley Interdisciplinary Reviews (WIRE): Computational Molecular Science 5, 96-145 (2015). Manolopoulos, "An Atlas of Fullerenes"ģ) P. We also recommend to cite the following book (many of the concepts used can be found here):Ģ) P. Structures of Regular Fullerenes", Version 4.4, J. Avery, "Program Fullerene - A Software Package for Constructing and Analyzing
Please cite the following paper if you use this program for publishing data:ġ) P. This is an open-source code and free for distribution (except for commercial purposes). Has been brought into a more compact form and extended up to C 150, and up to C 200 for IPR isomers, Tight lower and upper bounds for Hamiltonian cycles, and a neighbourhood spiral ring search algorithm.
Of any fullerene, access to both the Yoshida and House of Graphsĭatabases, an improved Tutte embedder, a correct ring spiral count, a generalized ring spiral algorithm with jumps,
Vibrational frequencies (although the force constants have not been adjusted yet), general Goldberg-Coxeter transformations Version 4.5 is more robust than previous versions,Īnd contains a more extended evaluation of topological indicators, a harmonic oscillator force field including dihedral angles, Linked to the original Fortran program using much improved algorithms. Version 4 incorporated C++ routines for the first time Schlegel diagrams and 3D structures), and serves asĪ starting point for further quantum theoretical treatment. The results can be used for plotting 2D/3D fullerene graphs (e.g. The program generates cartesian/internal coordinates for fullerene isomers and performs a topological/graph theoretical analysis. The New Zealand Institute for Advanced StudyĠ745 Auckland, New Zealand (Middle Earth) At Massey University (Albany Campus), New ZealandĪ Fortran/C++ Program for Creating Fullerene Structuresīy Peter Schwerdtfeger, Lukas Wirz and James AveryĬentre for Theoretical Chemistry and Physics
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