The effects of Ge-doped on the interaction cyanide ion on the surface of (8,0) zigzag Aluminium phosphide nanotube :A fist principle study

In the presented paper, we investigated the effects of Ge doped on the interaction of cyanide ion on the surface of Aluminium phosphide nanotube. For this means, we considered 16 models for adsorption CN ion on the outer and inner surface of nanotube. The adsorption energy, Quantum parameters, NMR, DOS and natural bonding orbitals analysis are calculated. The calculated results demonstrate that the adsorption energy cyanide is in range −85to –132.1 Kcal/mole.The results reveal that AlPNTs is a good candidate to adsorb of CN ion

کلیدواژه ها:

AlPNTs ، DFT ، CN adsorption ، Ge- doped