Abstract

The polarizability of endohedral complexes of fullerenes and fullerene hydrides with atoms of noble gases Ng@СN (N = 20, 24, 28, 30, 36, 50, 60, 70; X = He, Ne, Ar), Kr@СN (N = 28, 30, 36, 50, 60, 70), Xe@Сn (n = 50, 60, 70), C60Hn (n = 2, 6, 18, 36), and C20Hn (n = 2, 6, 12, 20) is studied by the PBE/3ζ level of density functional theory. It is established that the deviation of the calculated average polarizability of endohedral complexes from the additive scheme correlates with the change in the volumes of the СN and C20/60Hn fullerene cages upon encapsulation. The change in volume governs the absolute deviation of the average polarizability from additivity, while its sign depends on the direction of charge transfer in an endohedral complex.

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