It seems that you can download the Mitsuho Yoshida's library of fullerenes from this web page: http://www.jcrystal.com/steffenweber/gallery/Fullerenes/Fullerenes.html

It seems that you can download the Mitsuho Yoshida's library of fullerenes from this web page: http://www.jcrystal.com/steffenweber/gallery/Fullerenes/Fullerenes.html

Thank you, Marat! This is exactly what I want

Not sure what you mean by "optimized" but you can also check http://www.nanotube.msu.edu/fullerene/fullerene-isomers.html - it may well be the same or similar database but has a nice interface. All structures were optimized using Dreiding-like forcefield.

Dear Marat

what software is needed for opening the wrl files? 

Dear Tatiana,,

the question above: "what do you mean by optimized"  is a good one.

Do  you need just to build the IDEAL fullerene structure, or to have the result of a geometry optimization? with a classical or quantum mechanical code?

You might find useful this link:

http://www.theochem.unito.it/crystal_tuto/mssc2013_cd/tutorials/index.html

for description on how to build, input and output of the GEOMETRICAL construction with the CRYSTAL code (www.crystal.unito.it).

The optimized geometry (with a B3LYP hybrid functional, the CRYSTAL code and a Gaussian split valence basis set) of the first 10 (n,n) fullerenes is in the inserted file

The descrition of the quantum mechanical calculation of these 10 fullerenes and of the geometry and energy features are in the paper below.

Please note that  the quantum mechanical, all electron calculation of systems with up to 6000 atoms, has been performed on a SINGLE CORE, thanks to the FULL exploitation of the (very large: 120 operators) symmetry of these fullerenes.

These are most probably the largest fullerenes investigated at the ab initio level.

Roberto Dovesi

Somayeh, I did not mean to use wrl files. Please scroll down to the bottom of that page (http://www.jcrystal.com/steffenweber/gallery/Fullerenes/Fullerenes.html) and watch for the  "download M.Yoshida's Fullerene library" text and following web link to download the zip archive with atomic coordinates.

Dear Somayeh

I have attached the full cc1 library  files for fullerenes. You can use the nanotube modeler software to open the library files.

http://www.ccp14.ac.uk/ccp/web-mirrors/jcrystal/products/wincnt/