arXiv subjects

Gennadiy Ivanovich Mironov

Publications and source records attributed to Gennadiy Ivanovich Mironov.

4 recordsLinked to original sources

arXiv2026

Ionization energy and electron affinity of fullerene C60 in the Hubbard model in the static fluctuation approximation

Within the Hubbard model, the ionization energy and electron affinity of the icosahedral C60 fullerene are calculated in the static fluctuation approximation. A graphical representation of the chemical potential equation is first obtained. The correlation function, which describes the transitions of π-electrons from one fullerene site to the nearest site, and the thermodynamic average, which characterizes the probability of detecting two π-electrons with oppositely oriented spin projections on a single fullerene site, are then calculated. The theoretically obtained values for the ionization energy of 7.57 eV and the electron affinity of 2.67 eV coincide with the experimentally observed values and demonstrate that, during photoionization or another process leading to either the acquisition or loss of a π-electron, the fullerene responds to external perturbations as a single system of strongly correlated π-electrons.

cond-mat.str-el↗

arXiv2025

Dimer in the Hubbard model. Exact and approximate solutions

Within the tight-binding model taking into account the Coulomb repulsion of electrons at one site (the Hubbard model), an exact calculation of the Fourier transform of the anticommutator Green's function of the C2 dimer as a structural element of fullerene, the poles of which determine the energy spectrum of the studied nanosystem, was performed. Graphic representations of the equation for the chemical potential and the density of state of electrons were obtained. A solution for the dimer was obtained within the approximation of static fluctuations. The Fourier transform of the anticommutator Green's function, obtained in the approximation of static fluctuations, coincided with a similar function obtained within the exact solution. The ionization energy and electron affinity were calculated and found to be 11.87 eV and 3.39 eV, respectively. It was concluded that the method for solving the Hubbard model for the C2 dimer in the approximation of static fluctuations proposed in the work can be a fairly adequate method for theoretical study of strongly correlated systems.

cond-mat.str-el↗

arXiv2022

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

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.

cond-mat.str-el↗

arXiv2022

Investigation of the electronic structure of biphenylene ribbons of the armchair type

The electronic structure of chair-type biphenylene ribbons is studied within the framework of the Hubbard Hamiltonian in the approximation of static fluctuations. An expression is obtained for the Fourier transform of the Green's functions, whose poles determine the spectrum of elementary excitations. The energy spectrum of biphenylene ribbons indicates that nanoribbons with a width of 6, 9, 12, 15, 18 carbon atoms are in the semiconductor state. Densities of state of electrons of biphenylene ribbons of various widths are presented in comparison with the results of experimental measurements of differential conductance of biphenylene ribbons. It is shown that the width of the band gap decreases exponentially with an increase in the width of the biphenylene ribbon. Ribbons with a width of 21 carbon atoms or more are in the metallic state.

physics.chem-ph↗