Polarizability of oxygen-containing fullerene derivatives C60On and C70O 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 C60On and C70O 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 C60On epoxides achieves maximal value 87.4 angstrom(3) at n = 15 and then diminishes to 85.3 angstrom 3 for n = 30. A theoretical model of this phenomenon has been proposed. (C) 2011 Elsevier B. V. All rights reserved.