Simulation of pyrolysed polyacrylonitrile based composite with amorphising boron additives

Abstract

The paper deals with the possibility of modifying pyrolyzed polyacrylonitrile with amorphizing additives. Adsorption features of the boron atom on the surface of the monolayer of polymer are studied, and the geometric and electron-energy characteristics of the composite obtained are established. The calculations were performed using the semi-empirical MNDO method within the framework of the molecular cluster model.