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О. Л. Павленко, О. П. Дмитренко, М. П. Куліш, Ю. Є. Гра-бовський, В. А. Брусенцов, М. Є. Корнієнко, А. І. Момот, А. C. Ніколенко*, В. М. Ткач**, О. М. Рудь***, Е. М. Шпілевський****
«Комплексоутворення та полімеризація фуллеритів C60 при леґуванні металами »
691–718 (2011)

PACS numbers: 61.48.-c, 68.37.Hk, 78.30.Na, 78.66.Tr, 78.67.Bf, 81.05.ub, 82.35.Np

Geometry optimization of the complexes of C60 fullerenes with metals (Ti, Fe, Sn, Cu) and carbon atoms as well as the С60–Ti–С60, С60–Sn–С60, С60–С–С60 polymer complexes is performed by the Hartree–Fock method using the Gaussian-03 program package. Analysis of charge distribution and vibrational spectra is carried out. Formation of stable complexes of C60 fullerenes with non-alkaline metal atoms leads to changes in vibrational spectra. Influence of metal atoms (Ti, Fe, In, Bi, Sn, Cu) on the structural, vibrational, electronic properties of C60 films is studied experimentally. Changes in x-ray diffraction, vibrational and infrared absorption spectra point on ap-pearance of the Coulomb interaction between molecules due to formation of polymer chains with metals.