Physical and chemical properties of gold fullerenes

Background. The purpose of this work is to study the energy spectra, equations for the chemical potential, the ground state energy and the density of the electronic state of gold fullerenes containing thirty two, forty two and fifty gold atoms. Materials and methods. To describe the properties of gold fullerenes, we built a theoretical model within which we can calculate the physicochemical characteristics of the fullerenes under study from gold atoms. We proceeded from the fact that the energies of s-electrons in the Au atom are lower compared with the energies of d-electrons, therefore, d-electrons are responsible for the transport and other physicochemical properties in the nanosystems under study. To solve this problem, we use the Hubbard model. Results. The anticommutator Green's functions were calculated and investigated, equations for the chemical potential were obtained, and energy spectra were also constructed. Then, the ground-state energies and the density of electron states in the Hubbard model were calculated in the static fluctuation approximation. Findings. Studies have shown that all three fullerenes are stable, the ground state energy per one fullerene atom showed that the fullerene Au50 of the fullerenes in question is the most stable. It should be noted that gold fullerenes consisting of noble metal atoms have semiconductor properties. The behavior of the forbidden energy width with increasing number of atoms in fullerene allows predicting the semiconductor-metal transition in the case of heavier fullerenes consisting of a larger number of gold atoms.