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 -- Riccardo Rurali Institut de Ciència de Materials de Barcelona (ICMAB) Consejo Superior de Investigaciones Científicas (CSIC) Campus de Bellaterra 08193 Bellaterra (Barcelona) Spain tel.: +34 93 5801853 ext. 347 e-mail: [email protected] http://www.icmab.es/dmmis/leem/ Man, the dope's that there's still hope
