M. Rezaei-Sameti - Department of Physical Chemistry, Faculty of Science, Malayer University, Malayer, ۶۵۱۷۴, Iran
M. Mirzaei - Department of Physical Chemistry, Faculty of Science, Malayer University, Malayer, ۶۵۱۷۴, Iran
H. Zangeneh - Department of Physical Chemistry, Faculty of Science, Malayer University, Malayer, ۶۵۱۷۴, Iran

In the recent study, we investigate the adsorption of HCN gas on the outer and inner surface of BNNTs. From optimized structures, the adsorption energy, HOMO-LUMO orbital, other quantum molecular descriptors, MEP plot , DOS plot and NMR parameters of system are calculated. The calculated results indicate that the adsorption energy of all models is negative and is suitable in view of thermodynamic approach. The result 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.

BNNTs, DFT, HCN adsorption, Al- doped, NMR