FUNCTIONALIZATION OF PHOSPHORENE 2D MATERIAL : A COMPUTATIONAL INVESTIGATION

Phosphorene is a 2D material and it can view as the all phosphorus counterpart of graphene. In our work, we have studied the non covalent functionalization of the phosphorene sheet with pyrene and pyren boronic derivatives. The solid state calculations using Density functional theory at PBE level, augmented with the D3 dispersion correction as implemented in CRYSTAL17 code, dismissed a possible covalent bond between the boron center and the phosphorus lone pairs, confirming the nature of non covalent functionalization. Our results helped to shed light on the NMR and spectroscopic experiments helping to understand better the remarkably stability toward oxidation in air of phosphorene/pyren boronic adducts.