A DFT study of interaction Cd+2 ions with the pristine, 3Al-doped on (6,0) zigzag Boron nitride nanotube

In the present project we study the effects of adsorption Cd+2 ion on the surface pristine and 3Al atoms doped (6,0) zigzag BNNTs. From optimized structures, 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 studied models is negative and is favourable in view of thermodynamic approach. The computational results indicate that the bond length and bond angle of nanotube after adsorption Cd+2 alter significantly from original values. On the other hand the 3Al doped decrease the values of adsorption energy. The gap energy and global hardness of Cd+2&BNNTs decrease significantly from original state and so the conductivity and reactivity of system increase from original state.

کلیدواژه ها:

BNNTs ، DFT ، Cd+2 adsorption ، 3Al- doped ، quantum