Program fullerenea software package for constructing and analyzing structures of regular fullerenes

被引：83

作者：

Schwerdtfeger, Peter ^{[1
,2
]}

Wirz, Lukas ^{[1
]}

Avery, James ^{[3
]}

机构：

[1] Massey Univ Auckland, Ctr Theoret Chem & Phys, New Zealand Inst Adv Study, Auckland 0745, New Zealand

[2] Univ Marburg, Fachbereich Chem, D-35032 Marburg, Germany

[3] Univ Copenhagen, Niels Bohr Inst, DK-2100 Copenhagen, Denmark

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 2013年 / 34卷 / 17期

关键词：

fullerenes; 3D and 2D embedding algorithms; force-field optimizations; graph theory; topological indicators; Hamiltonian cycles; TOPOLOGICAL RESONANCE ENERGY; KEKULE STRUCTURES; PENTAGON ADJACENCY; GRAPHS; SYMMETRY; C-60; INVARIANTS; MOLECULES; INDEXES; CYCLES;

D O I：

10.1002/jcc.23278

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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 GoldbergCoxeter transforms, StoneWales transforms, EndoKroto, YoshidaFowler, and BrinkmannFowler vertex insertions. The program is written in standard Fortran and C++ and can easily be installed in a Linux or UNIX environment. (c) 2013 Wiley Periodicals, Inc.

引用

页码：1508 / 1526

页数：19