Interaction of pyrolyzed polyacrylonitrile with germanium atoms

The paper presents the results of calculations of the sorption properties of pyrolyzed polyacrylonitrile, performed within the framework of the molecular cluster model using a non-empirical STO scheme. The features of the mechanisms of adsorption of germanium atoms are considered. The possibility of adsorption of the germanium atom on the surface of the PPAN was proved. The adsorption process is affected by the initial position of the adsorbing atom above the surface, so the location of germanium above the nitrogen atom, carbon and above the center of the C-C bond contributes to the adsorption process of this atom. Adsorption of the germanium atom on the surface of the polymer leads to an increase in the width of the band gap. Thus, on the basis of PPAN, it is possible to obtain a new material with unique characteristics.