thanks
I think the solution for my problem is firstly optimize the
latticeconstat paremeter.
Thanks
El 19/12/2013 14:26, Riccardo Rurali escribió:
On 12/19/13 2:02 PM, Gregorio García Moreno wrote:
Then, how is there several papers about fullerenes bands structures (see
for example)
http://onlinelibrary.wiley.com/doi/10.1002/pssb.200879595/pdf
Because in that paper fullerenes are packed in a fcc lattice in such a
way that they DO interact with each other. The system is a crystal
where at every lattice site you have a fullerene instead of an atom
(apparently that is called a "fullerene-cubane cocrystal").
I think the idea is to put the fullerene is to use a fcc unit cell, but
unit cell would be enough larg to avoid interaccion between different
molecules.
If you reduce your fcc cell lattice parameter you should recover the
results of the paper you mention. That, incidentally, would be the
bands structure of a molecular solid built with fullerenes, but not
"the band structure of a fullerene" (there is no such thing).
Good luck,
Riccardo
--
Gregorio García Moreno, PhD
e-mail: [email protected]
Department of Chemistry
University of Burgos
Plaza Misael Bañuelos s/n
09001 Burgos - Spain
