Aluminum phosphide nanotubes: Density functional calculations of aluminum-27 and phosphorus-31 chemical shielding parameters

Abstract

Electronic structures of two representative armchair and zigzag models of aluminum phosphide nanotube (AlPNT) were investigated by density functional theory (DFT) calculation of chemical shielding (CS) parameters of Al-27 and P-31 atoms. The optimized Al–P bond length was identical for both models. The diameters of both ends of the armchair model were identical whereas the diameter of P-end was much wider than Al-end of the zigzag model. The isotropic and anisotropic CS parameters were divided into layers based on detecting of similar electronic environments by the atomic sites of each layer. For the armchair model, the strength of Al–P bond at the end of nanotube was weaker than the body of nanotube whereas this trend was observed only for the P-end of the zigzag model.