Abstract:
Taking into account the intrasite Coulomb interaction with the parameter U∼ 10 eV in the approximation of static fluctuations, the energy spectrum of the isomer N 181 (C2) of the C96 fullerene is calculated, based on which its optical absorption spectrum is modeled. The obtained curve of the optical absorption spectrum at a good qualitative level coincides with the experimental curve. The same curve obtained in the framework of the traditional model without taking into account the intranode Coulomb interaction differs significantly from the experimental curve.
This study was supported by the Ministry of Science and Higher Education of the Russian Federation within the "Study of Fullerenes and Carbon Nanotubes as Strongly Correlated π-Electron Systems" State assignment for the Mari State University (project no. 3.5976.2017/8.9).
Citation:
A. I. Murzashev, M. Yu. Kokurin, S. K. Paǐmerov, “Electronic structure and optical absorption of fullerenes as strong related systems using the C96(C2) molecule as an example”, Optics and Spectroscopy, 128:9 (2020), 1238–1243; Optics and Spectroscopy, 128:9 (2020), 1350–1354
\Bibitem{MurKokPam20}
\by A.~I.~Murzashev, M.~Yu.~Kokurin, S.~K.~Pa{\v\i}merov
\paper Electronic structure and optical absorption of fullerenes as strong related systems using the C$_{96}(C_{2})$ molecule as an example
\jour Optics and Spectroscopy
\yr 2020
\vol 128
\issue 9
\pages 1238--1243
\mathnet{http://mi.mathnet.ru/os296}
\crossref{https://doi.org/10.21883/OS.2020.09.49858.41-20}
\elib{https://elibrary.ru/item.asp?id=44154081}
\transl
\jour Optics and Spectroscopy
\yr 2020
\vol 128
\issue 9
\pages 1350--1354
\crossref{https://doi.org/10.1134/S0030400X20090143}
Linking options:
https://www.mathnet.ru/eng/os296
https://www.mathnet.ru/eng/os/v128/i9/p1238
This publication is cited in the following 2 articles:
A. I. Murzashev, M. Yu. Kokurin, A. P. Zhumanazarov, S. K. Paymerov, “Electronic Structure and Optical Absorption of C90 Fullerene Isomers”, Opt. Spectrosc., 131:6 (2023), 424
A. I. Murzashev, A. P. Jumanazarov, M. Yu. Kokurin, “Energy spectrum and optical absorption of endohedral complexes Er2C2@C90 based on isomers no. 21 and no. 44”, Optics and Spectroscopy, 129:12 (2021), 1279–1286