Study of the electronic structure and optical absorption spectrum of the gold aromatic toroid D6h−Au42

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.