Effect of nickel and copper atoms on the properties and structure of pyrolyzed polyacrylonitrile

This article discusses the effect of nanoparticles on the structure of materials. It explains how nanoparticles can be incorporated into a material and how this can affect the physical, chemical and mechanical properties of the material. The polymer - pyrolyzed polyacrylonitrile, in the structure of which an atom of copper or nickel is introduced, is considered in detail. The calculations were performed by the semi-empirical PM6 method. The IR spectra and the band gap are calculated, and the densities of states are plotted.