Pyrolyzed polyacrylonitrile is the basis for the production of metal composites

The paper describes in detail the structure of polymers for the creation of metal composites, the peculiarities of the formation of pyrolyzed polyacrylonitrile, presents theoretical calculations using the DFT method with the B3LYP potential of the composite structure based on the interaction of a polymer monolayer with nickel and cobalt metal atoms. The band gap width, binding energy, and geometric parameters of the metal composite are calculated. Single-electron energy spectra and the density of the state are constructed.