J. Phys. Chem. C 2007, 111, 11199-11207
11199
Noncovalent Interactions between Graphene Sheets and in Multishell (Hyper)Fullerenes Stefan Grimme,* Christian Mu1 ck-Lichtenfeld, and Jens Antony Theoretische Organische Chemie, Organisch-Chemisches Institut der UniVersita¨t Mu¨nster, Corrensstrasse 40, D-48149 Mu¨nster, Germany ReceiVed: March 15, 2007; In Final Form: May 4, 2007
The intershell and interlayer interaction (complexation) energies of C60 inside C240 (C60@C240) and of graphene sheets are investigated by all-electron density functional theory (DFT) using generalized gradient approximation (GGA) functionals and a previously developed empirical correction for dispersion (van der Waals) effects (DFT-D method). Large Gaussian basis sets of polarized triple-ζ quality that provide very small basis set superposition errors (
