A computational study of nitramide adsorption on the electrical properties of pristine and C-replaced boron nitride nanosheet

The aims of this work is to scrutinize the structural, physical and electrical properties of nitroamine (NH2NO2) adsorption on the outer and inner surface of pristine and C-replacing boron nitride nanosheet (BN nanosheet), using density functional theory methods at cam-B3LYP/6-31G (d) level of theory. Inspections of determined results represent that the adsorption of nitramide on the outer surface of pristine and C-replaced BN nanosheet is exothermic and on the inner surface it is endothermic. The deformation energy of system displays that the geometry and structure of BN nanosheet and nitramide in the BN nanosheet/NH2NO2 complex change significantly from the original state, whereas the quantum parameters and gap energy of the BN nanosheet/NH2NO2 system alter slightly from the original state. The nuclear magnetic resonance and molecular electrostatic potential consequences exhibit that in the BN nanosheet/NH2NO2 complex, the highest density of electrons is concentrated surrounding the NH2NO2 molecule.