Adsorption properties of N 2O on (6,0), (7,0), and (8,0) zigzag single-walled boron nitride nanotubes: A computational study

Abstract

The behavior of N 2O adsorbed on the external surface of H-capped (6,0), (7,0), and (8,0) zigzag single-walled boron nitride nanotubes was studied by means of DFT and ab initio calculations. Geometry optimizations were carried out at the B3LYP/6-31G * and MP2/6-311 + G ** levels of theory using the Gaussian 03 suites of programs. We present the nature of the N 2O interaction in selected sites of the nanotubes. The calculations indicated that pristine the BNNTs cannot be used as an N 2O storage medium. Binding energies corresponding to adsorption of the N 2O are calculated to be in the range 1–6 kJ mol −1. In all pathways for the zigzag configurations of (6,0), (7,0), and (8,0), the N 2O parallel to the BNNTs are the most stable configurations. Comparison of the calculated binding energies of obtained at the B3LYP/6-31G * and MP2/6-311 + G ** levels of theory indicated that the calculated bonding energies for N 2O at the B3LYP/6-31G * method are more than that at MP2/6-311 + G ** method. More efficient binding energies cannot be achieved by increasing the nanotube diameter. We also provide the effects of N 2O adsorption on the electronic properties of the nanotubes.