exo- and endo-Complexes of Fe(0) with Carbon Allotropic Modifications on the Example of Fullerene С60: a Density Function Theory Studyстатья
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Дата последнего поиска статьи во внешних источниках: 30 июня 2021 г.
Аннотация: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.