Semi-Empirical Investigation of Adsorption Process of Atomic Fluorine on the Surface of Monolayer Pyrolized Polyacrylonitrile

摘要

quantum-chemical research of flourination of monolayer pyrolized polyacrylonitrile (PPAN). Influence of atoms of the fluorine adsorbed on a monolayer polymer, on geometry of system is executed, the deformation of a surface caused by adatoms is investigated, designed energy of adsorption and activation are investigated. The calculation electronic structure and power characteristics has been done within the model of ion-embedded covalent-cyclic cluster (IE-CCC) of circuit MNDO.