Metal-polymer nanocomposites based on pyrolyzed polyacrylonitrile with metal inclusions of Fe-Ni-Co

Results of modeling and quantum-chemical calculations of metalpolymeric composites on the basis of pirolyzed polyacrylonitrile (PPAN) with metal particles impurities of the threefold Fe-Ni-Co connection are presented in article. The model of single-layer PPAN in which eight atoms of the main substance cluster of polymer are replaced with three atoms of iron, nickel and cobalt is considered. Features of geometrical structure and the electronic and power structure of a nanocomposite are defined. It is established that introduction of a metal nanosystem leads to reduction of width of energy gap of a metalcomposite due to emergence of levels of the replacing metal atoms in a valence band (nickel, cobalt) or on border of a conduction band (iron) that leads to change of the carrying-out properties of the received nanocomposite. On the basis of the analysis of charging redistribution in a system it is established that the charge carriers appearing in a system can participate in the directed movement of free charges in a metalpolymeric composite when imposing electric field that leads to change and magnetic characteristics of a nanocomposite.

Keywords

Authors

References