Computer Simulation Of A Composite Based On A Monolayer Of Pyrolyzed Polyacrylonitrile Containing Paired Metal Atoms Cu, Co, Ni, Fe

In this work, models of a single layer of pyrolyzed polyacrylonitrile (PPAN) containing couples of Cu-Co, Cu-Ni, Ni-Co, Ni-Fe atoms have been created. The models are PPAN clusters. A complete optimization of the models was carried out using the density functional method DFT with the B3LYP functional and the cc-pvdz basis. The atom couples under study were located in the center of the cluster. The geometric structure of the models of composite systems was investigated. A significant curvature of the simulated structures was found. The single-electron spectra of the clusters were presented graphically, and it was shown that the atomic orbitals of the metals make the main contributions to the conductivity band. The band gap is analyzed and compared with a similar characteristic of PPAN without metal atoms. It was found that the cobalt atom insignificantly affects the change in the band gap, in contrast to nickel, the introduction of which significantly reduces it. In turn, couples of Cu-Co, Cu-Ni atoms make a greater contribution to the formation of levels of atomic orbitals in the conduction band of the system. Among the models studied, the smallest band gap corresponds to the PPAN system with a couple of Ni-Fe atoms. The energy calculation showed the presence of stable chemical bonds in the systems. The charges of metals were determined using the atomic polar charge tensor. Charge transfer from metal atoms to single layer atoms was found, which is the evidence of the formation of a chemical bond between the studied metals and the single layer.