Interaction carbon monoxide on the surface of pristine and As-doped (8, 0) zigzag models of Aluminium nitride nanotube: A quantum and NQR approach

In the present project we study the effects of adsorption CO molecule and As-doped onthe electrical and optical properties of AlNNTs at various configurations. From optimizedstructures, the adsorption energy, HOMO-LUMO orbital 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 DFT theory.The results indicate that the adsorption energy of all models is negative and is favourable in view ofthermodynamic approach. The result show that the Fermi level energy of whole models is close toHOMO energy, it is probably the most important factor in determining the current and the directionof natural flow of electrons. The results demonstrate that As doping decrease the sensivity ofAlNNTs to adsorb of CO gas.

Keywords:

AlNNTs , DFT , CO adsorption , As- doped , NQR