Polarizability of oxygen-containing fullerene derivatives С60Оn and С70О with epoxide/oxidoannulene moieties

At the first time eigenvalues of polarizability tensors, average polarizabilities and their anisotropies of epoxyfullerenes C60On, C70O (n = 1–30) and oxahomofullerenes C60O, C70O have been calculated. The dependences of C60Оn and С70О polarizabilities on the structure and n values have been discovered and general approaches for design of fullerene oxy-derivatives with high polarizability are discussed. The polarizability of C60Оn epoxides achieves maximal value 87.4 Å3 at n = 15 and then diminishes to 85.3 Å3 for n = 30. A theoretical model of this phenomenon has been proposed.