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Investigation of the Electronic Structure and Optical Absorption Spectra of the Icosahedral Gold Fullerene Au42

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Abstract

The electronic structure of the gold fullerene molecule Au42 has been studied within the framework of the Hubbard Hamiltonian. Expressions are obtained for the Fourier transforms of the Green’s functions, the poles of which determine the energy spectrum of the considered nanocluster. The energy spectrum of Au42 is studied in comparison with the spectrum of the icosahedral gold fullerene Au32. The energy spectrum indicates the semiconducting state of the gold fullerene Au42. The density of electronic states is given, the peaks of which correspond to the Van Hove features. The optical absorption spectra of the neutral and negatively charged fullerene Au42 are presented; the energy of the first direct optical transition of the negatively charged ion of the gold fullerene Au\(_{{42}}^{ - }\) is 0.985 eV, and is in the near infrared region. The possibility of using the investigated nanocluster of gold atoms for the diagnosis and treatment of cancer is shown.

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  1. Mari State University, Yoshkar-Ola, Russia

    G. I. Mironov

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Correspondence to G. I. Mironov.

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Translated by N. Petrov

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Mironov, G.I. Investigation of the Electronic Structure and Optical Absorption Spectra of the Icosahedral Gold Fullerene Au42 . Phys. Solid State 63, 324–331 (2021). https://doi.org/10.1134/S1063783421020190

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  • DOI: https://doi.org/10.1134/S1063783421020190

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