Electronic structure and polarizabilities of icosahedral fullerenes: A Pariser-Parr-Pople approach

A Pariser-Parr-Pople approach, complemented with physical consistency crite ria based on the expected molecular response to a weak electric field, has been used to predict the electronic level structure and polarizabilities of five icosahedral fullerenes in the range C-60-C-720. The behavior of the p olarizability alpha as a function of the fullerene size is given by the exp ression alpha =0.75R(e)(3), where R-e is an effective molecular radius. It is argued that fullerenes would present the maximum polarizability values a llowed for carbon shells, as if they were made of graphene. (C) 2001 Americ an Institute of Physics.