The adsorption of CO molecule on pristine, As, B, BAs doped (4, 4) armchair AlNNTs: a computational study

Abstract

The aim of this work is to study the structural, electrical, NMR, NBO and quantum parameters of the adsorption of CO molecule on pristine, As, B and BAs doped (4, 4) armchair aluminum nitride nanotubes (AlNNTs). The considerable changes in the adsorption energies, gap energies, global hardness, NBO, and NMR parameters show the high sensitivity and significant change of the electronic properties of AlNNTs to doping of As, B, BAs atoms and CO molecule adsorption. The results reveal that the As, B, and BAs atoms replaced in AlNNTs are good candidates for CO adsorption and increase the adsorption of CO molecule on the surface of nanotube. The gap energy of all adsorption models is in the range of 3.51–4.45 eV. The analysis of NMR parameters indicate that the CSI values of Al and N sites around the adsorption position of the AIV model decrease significantly from the original values, while they increase significantly from the original values for the AII and BII models. The NBO charge values of CO molecule in the AIV model are negative while they are positive for the other models. The positive values of NBO charge prove that CO molecule is an electron acceptor and decrease charge density around nanotube surface.