Dependence of static polarizabilities of C60Xn fullerene cycloadducts on the number of added groups X = CH2 and NH (n=1-30)

A model of fullerene derivatives polarizability with cyclopropane C-60(CH2)(n) and aziridine moieties C-60(NH)(n) has been developed. DFT-calculations show that the mean polarizabilities of both classes of cycloadducts do not grow linearly with the increase of n value, and are characterized by negative deviations from the additive scheme, i.e. the depression of polarizability. This phenomenon may be important in the design of fullerene-containing nanostructures with regulated polar characteristics. (C) 2012 Elsevier B.V. All rights reserved.