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Ab initio calculation of electrostatic potentials for C60 and C80

Ab initio calculations of electrostatic potentials of C60 and C80 have been performed at the B3LYP/6-31G(d) level. Comparisons of the present calculations with phenomenological models and other ab initio results demonstrate that the new proposed electrostatic potentials give a better description of the confining effect than square potential well models. The present calculated electrostatic potentials are fitted with the Lorentz function. The electrostatic potentials obtained are expected to be useful for modelling atomic dynamic processes, such as photoionization and elastic scattering of endohedral fullerenes, and simulation of the interaction between energetic ions and fullerenes.