Electronic Structure and Optical Properties of Trifluoromethyl Derivatives of C60 and C70 Fullerenes
Murzashev A. I.
1, Zhumanazarov A. P.
1, Kareev I. E.
2, Bubnov V. P.
2, Ryabchikova A. S.
11Mari State University, Yoshkar-Ola, Russia
2Federal Research Center of Problems of Chemical Physics and Medicinal Chemistry RAS, Сhernogolovka, Russia
Email: nanotubes59@mail.ru, allayar_0909@mail.ru, mol.labs@yandex.ru, bubnov@icp.ac.ru
The energy spectra of ten isomers of trifluoromethyl derivatives of fullerenes C60(CF3)10 and C70(CF3)10 are calculated within the framework of the Hubbard model. Based on the obtained energy spectra, the optical absorption spectra of these compounds are modeled. The calculated optical absorption spectra are compared with the experimental spectra. Keywords: trifluoromethyl derivatives, fullerene, Hubbard model, energy spectrum, optical absorption spectrum.
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