NOBLE-GAS ENDOHEDRAL COMPLEXES OF C-60 BUCKMINSTERFULLERENE

Equilibrium geometries and binding energies (corrected for basis set s uperposition error) of single and multiple noble gas atom complexes of C-60 are calculated at DFT and MP2 levels of theory using basis sets including polarization functions. B3LYP and MP2 give similar van der W aals dispersion interactions, predicting repulsive energies for the He and Ne complexes of about I kcal/mol, and higher energies for the lar ger noble gas atom complexes. As expected, C-60 is resilient to deform ation in all cases studied, with the geometry of the fullerene cage ba rely affected by the presence of multiple noble gas atoms inside.