The effect of Al atom doped and SO2 adsorption on the electrical and structural parameters boron nitride nanotube: A quantum approach

In this, research the effects of adsorption SO2 molecule and Al-doped on the electrical and structural parameters of boron nitride nanotube (BNNTs) at various configurations. From optimized structures, the Natural bond orbital (NBO), atom in molecule (AIM), high occupied molecular orbital-low unoccupied molecular orbital (HOMO-LUMO) and other quantum molecular descriptors: electronic chemical potential (μ), global hardness (η), electrophilicity index (ω), energy gap (Egap), global softness (S), and electronegativity (χ) of the nanotubes are calculated by using density functional theory (DFT). The results indicate that the adsorption energy of all models is negative and is favourable in view of thermodynamic approach. The calculated results demonstrate that Al doping increase the sensivity of BNNTs to adsorb of SO2 gas.The optimized geometrical structures show (Fig. 1) that the bond length and bond angle of nanotube after adsorption SO2 molecule alter slightly from pristine state. Adsorption of SO2 molecule at all models is exothermic in thermodynamic approach. The calculated results confirm that Al doped increase the sensivity of nanotube to adsorbing SO2 gas.