The paper presents the results of the computational modeling and quantum-chemical investigations of metal-polymer composites based on pyrolyzed polyacrylonitrile (PAN) consisting of the ternary Fe–Ni–Co compound. The proposed model of pyrolyzed PAN monolayer contains three atoms of iron, nickel, and cobalt instead of eight atoms of the basal polymer substance. Determined are the geometry and electronic and energetic properties of the nanocomposite. It is found that the introduction of the metal atoms leads to a decrease in the energy gap of the metal-polymer composite due to the layer formation of the interstitial metal atoms (nickel, cobalt) in the valence band or at the conduction band edge (iron), which, in turn, modifies the conductive properties of the obtained nanocomposite. The analysis of the charge redistribution in the system shows that in applying the electric field, the appeared charge carriers contribute to the ordered motion of free charged particles in the metal-polymer composite, thereby changing its magnetic properties.

本文介绍了由三元Fe-Ni-Co化合物组成的基于热解聚丙烯腈（PAN）的金属-聚合物复合材料的计算模型和量子化学研究的结果。拟议的热解PAN单层模型包含铁，镍和钴的三个原子，而不是基础聚合物质的八个原子。确定的是纳米复合材料的几何形状，电子和能量特性。发现由于价带或导带边缘处的间隙金属原子（镍，钴）的层形成，金属原子的引入导致金属聚合物复合材料的能隙减小。铁），进而改变了所得纳米复合材料的导电性能。