Electronic Structure and Optical Properties of Compounds of C90 Fullerene Isomers with Chlorine
Murzashev A. I. 1, Melnikova N. V. 2, Zhumanazarov A. P. 1, Kokurin M. Yu. 1, Paymerov S. K. 1
1Mari State University, Yoshkar-Ola, Russia
2Tomsk State University, Tomsk, Russia
Email: nanotubes59@mail.ru, phdmelnikova@gmail.com, allayar_0909@mail.ru, kokurinm@yandex.ru, paymerov@mail.ru

Within the framework of Hubbard's model using an approximation of static fluctuations, the electronic structure and optical properties of compounds of C90 fullerene isomers with chlorine atoms are investigated. The energy spectrum of o-electron subsystem is shown to be divided into several unbound electronic subsystems when the number of the attached chlorine atoms becomes greater than (or about) 30. Each of subsystems behaves like a separate system in this case. The energy spectra and optical absorption spectra of ten different chlorine compounds C90@Cln have been calculated. Their optical properties are predicted. Keywords: fullerene, fullerene chlorides, the Hubbard model, static fluctuation approximation, energy spectrum, optical absorption spectrum. DOI: 10.61011/EOS.2023.05.56676.4702-22
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