Abstract

Abstract: Structures of exo- and endo-complexes of fullerene C60 with zero-valent Fe0, in which the metal is localized inside and outside fullerene molecule, respectively, have been strictly revealed with the DFT method. The complexes structures (η6- and η2-, in which the iron atom is localized at the six-membered ring or double bond between the five- and six-membered rings or between six-membered rings) have been optimized for triplet, and their energy has been lower than for the corresponding singlet and quintet. Geometry and thermodynamic parameters of the complexes have been established.