The theoretical study of interaction CO gas with pristine As&N doped AlNNTs: A DFT study

In the present project we study the effects of adsorption CO molecule and As&N-doped on the electrical and optical properties of Aluminium nitride nanotube (AlNNTs) at various configurations. From optimized structures, the adsorption energy, HOMO-LUMO orbital, quantum molecular descriptors,Density of state (DOS), MEP and RDG plots of the nanotubes are calculated at the cam-B3LYP/6-31G(d,p) level of theory. The calculated results show that the Fermi level energy of whole models is close to HOMO energy, it is probably the most important factor in determining the current and the direction of natural flow of electrons and optical properties of system. The calculated results demonstrate that As doped decreases the sensivity of AlNNTs to adsorb of CO gas. On the other hand, the adsorption energy of pristine and As&N doped of AlNNTs is in range -23.1 and -0.25 eV respectively. The negative values of adsorption energy reveal that the adsorption process is exothermic. Comparison results of The molecular electrostatic potential (MEP), The reduced density gradient (RDG) results confirm that As doped is not suitable compound for adsorbing CO gas.

کلیدواژه ها:

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