Modeling of carbon nanospheres poly (9-vinylcarbazole) composites interaction: effect of diameter, distance and CNSs number

Density Functional Theory (DFT) calculations was performed to highlighted the effects of Carbon nanospheres (CNSs) on the properties of Poly (N-vinylcarbazole) (PVK) as well as the charge transfer between them. This study is based on the diameter and number of CNSs as well as the distance between PVK and CNSs. First, a charge transfer between the PVK and the CNSs is observed and the properties of the obtained composites depend strongly not only on the diameter of CNSs but also on the distance between PVK and CNSs. Theoretical absorption spectra and charge transfer of modeling composites configurations have shown a decrease and a redshift whenever the number of CNSs is increased. Non covalent interaction governed by Van Der Waals interaction have making evidence by NBO, AIM and RDG analysis.