Interaction of fluorine and chlorine molecules with pyrolyzed polyacrylonitrile

The paper presents theoretical studies of the interaction of a carbon nanotube (6,6) and a hydroxyproline molecule that is part of the collagen structure. Various variants of the fragment's location above the CNT surface have been investigated. It was found that the adsorption process is influenced by the initial location of the molecule above the tube. Calculations were performed using the MNDO quantum chemical method.