On the Limitation of Net Algorithm for Enumerating Isomeric Structures of Giant Fullerenes

Yoshida, Mitsuho; Sugiki, Takako; sawa, Eiji

doi:10.1080/10641229608001159

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2013

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“…For comparison, C 60 has a MCS radius of 3.548 Å. Even if we consider the Van der Waals radius of carbon with 1.415 Å, there is enough space inside C 720 to encapsulate other fullerenes such as C 60 , thus forming what is known as a hyper‐fullerene …”

Section: Resultsmentioning

confidence: 99%

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

2013

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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.

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Section: Resultsmentioning

confidence: 99%