Study of the electronic structure and optical absorption spectrum of the gold aromatic toroid D$_{6h}$-Au$_{42}$

TL;DR

This study investigates the electronic structure and optical absorption spectrum of a gold nanocluster toroid, revealing its metallic nature and near-infrared optical transitions, with potential biomedical applications.

Contribution

It provides a theoretical analysis of the electronic and optical properties of D$_{6h}$-Au$_{42}$ using the Hubbard Hamiltonian, including energy spectra and transition energies.

Findings

The nanocluster is metallic in nature.

Optical transitions are in the near-infrared region at 0.95, 1.24, 1.39 eV.

Potential use in cancer diagnostics and treatment.

Abstract

The electronic structure of the toroid D$_{6h}$-Au$_{42}$ is studied within the framework of the Hubbard Hamiltonian in the approximation of static fluctuations. An expression for the Fourier transform of the Green's function, the poles of which determine the energy spectrum of the nanocluster under consideration, is obtained. The energy spectrum of the D$_{6h}$-Au$_{42}$ toroid indicates that the nanosystem is in a metallic state. Graphical representations of the equation for the chemical potential and the density of state of electrons are presented. The spectrum of optical absorption is shown, the energies of direct optical transitions D$_{6h}$-Au$_{42}$ are 0.95 eV, 1.24 eV, 1.39 eV, are in the near infrared region. The energy of the ground state is calculated for the electrically neutral as well as for the positively and negatively charged ions of the toroid. The possibility of using of the investigated toroid from Au atoms for the diagnostics and treatment of cancer is shown.