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

Abstract

A Pariser–Parr–Pople approach, complemented with physical consistency criteria 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 C60–C720. The behavior of the polarizability α as a function of the fullerene size is given by the expression α=0.75Re3, where Re is an effective molecular radius. It is argued that fullerenes would present the maximum polarizability values allowed for carbon shells, as if they were made of graphene.