The computational study of adsorption of carbon monoxide on pristine and Ge-doped (6,0) zigzag models of BNNTs

The aim of this research is studying the effects of Ge-doped on CO adsorption on the outer and inner surfaces of (6, 0) zigzag model of boron nitride nanotube (BNNTs) by using DFT theory. For this purpose, eight models of CO adsorption on the surfaces of BNNTs are considered. At first step, all structures were optimized at B3LYP and 6-31G (d) standard base set and then the electronic structure, adsorption energy, HOMO - LUMO orbitals, gap energy, quantum molecular descriptors, and NQR parameters were determined. The bond lengths neighborhood sites of Ge-doped of BNNTs at all models were increased and the bond angles decreased. The small adsorption energy value and large interaction distance show that the adsorption of CO on BNNTs is weakly physical adsorption due to weak Van der Waals interaction. Our calculated results show that the adsorption of CO on the surface of undoped models is more favorable than Ge-doped models. The NQR parameters of the first layer in all the models are larger than those other layers.