Fullerenes

Endohedral fullerene Sm@C$_{80}$: electronic structure, optical properties

A. I. Murzashev, M. Yu. Kokurin, D. A. Pakhmutov, S. K. Pa'merov

Mari State University, Yoshkar-Ola, Russia

Abstract: Taking into account the strong intra-node Coulomb interaction ($\sim$10 eV), the energy spectrum of endohedral metallofullerene Sm@C$_{80}$ is calculated. Based on the theoretical energy spectrum, the optical absorption spectrum of this compound is obtained. Comparison of the theoretical curves of the optical absorption spectrum obtained at different values of charge transfer from the embedded Sm atom with the experimental one with the corresponding experimental curve did not allow to establish the value of charge transfer. But despite this, the qualitative coincidence of the experimental curve with the theoretical ones indicates the adequacy of our model proposed for studying the electronic structure of endohedral fullerenes.

Keywords: fullerene, intra-site Coulomb interaction, Hubbard model, energy spectrum, optical absorption spectrum.

Received: 23.06.2023
Revised: 06.07.2023
Accepted: 07.07.2023

DOI: 10.21883/FTT.2023.09.56262.123

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