exo- and endo-Complexes of Fe with Carbon Allotropic Modifications on the Example of Fullerene С.sub.60: a Density Function Theory Study

Structures of exo- and endo-complexes of fullerene C.sub.60 with zero-valent Fe.sup.0, in which the metal is localized inside and outside fullerene molecule, respectively, have been strictly revealed with the DFT method. The complexes structures ([eta].sup.6- and [eta].sup.2-, 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.