Charge-dipole model to compute the polarization of fullerenes

The authors present a charge-dipole model for the calculation of the polarization of fullerenes and carbon nanotubes. By expressing the electrostatic interactions in terms of normalized propagators, the technique achieves a better consistency and an improved stability. In its most elementary form, the model depends on a single parameter and provides an excellent agreement with reference data. The technique is illustrated with a C720 fullerene and enables one to quantify the role of free charges in the polarization of these structures. The positioning of these charges suggests that field-induced adsorption of small molecules should be enhanced at pentagonal rings and defects.