Abstract
The energy spectrum of isomer no. 181 (C2) of fullerene C96 is calculated within the approximation of static fluctuations taking into account the intrasite Coulomb interaction with parameter U ~ 10 eV, and its optical absorption spectrum is modeled based on the calculated energy spectrum. The obtained optical absorption spectrum is in a good qualitative agreement with the experimental curve. A similar curve obtained within a conventional model with the intrasite Coulomb interaction disregarded differs significantly from the experimental curve.
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Funding
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).
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Translated by A. Sin’kov
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Murzashev, A.I., Kokurin, M.Y. & Paimerov, S.K. Electronic Structure and Optical Absorption of Fullerenes as Strongly Correlated Systems by the Example of Molecule C96 (C2). Opt. Spectrosc. 128, 1350–1354 (2020). https://doi.org/10.1134/S0030400X20090143
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DOI: https://doi.org/10.1134/S0030400X20090143