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

Research output: Contribution to journalJournal articleResearchpeer-review

Lukas Wirz, Schwerdtfeger, Peter, James Emil Avery

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.
Original languageEnglish
JournalJournal of Computational Chemistry
Volume34
Issue number17
Pages (from-to)1508-1526
Number of pages18
ISSN0192-8651
DOIs
Publication statusPublished - 4 Apr 2013

ID: 46137002