The NMR, NBO study of HCN gas interaction with B-doped Aluminum phosphide nanotube

In this research, the adsorption and interaction of HCN gas on the exterior and interior of pristine and B-doped of zigzag aluminium phosphide nanotube are investigated by using density functional theory.The NMR, NBO and quantum parameters of 12 models of different configurations are calculated.Inspection of results indicated that the adsorption energy at all models is negative and all process is favourable in thermodynamic approach. The NMR and NBO results reveal that adsorption of HCN gas change the electrical and structural parameters of nanotube. The NBO results show that HCN gas is a donor electron and increase the density of electron on the surface of nanotube.

کلیدواژه ها:

AlPNTs ، DFT ، HCN interaction ، B-doped ، NBO