پديدآورندگان :
Rezaei-Sameti Mehdi mrsameti@malayeru.ac.ir Department of Physical Chemistry, Faculty of Science, Malayer University, Malayer, Iran; , Korivand Nasim Department of Physical Chemistry, Faculty of Science, Malayer University, Malayer, Iran , Amirian Behiyeh Department of Physical Chemistry, Faculty of Science, Malayer University, Malayer, Iran
كليدواژه :
BNNTs , NBO , DFT , C , doped , Cd adsorption
چكيده فارسي :
In the present work, we investigated the interaction cadmium ion (Cd+2) with pristine and Cdoped BNNTs. The structural and electrical properties of Cd/BNNTs complex are calculated by using B3LYP/Lan2DZ level of DFT theory. The adsorption energy of all models is in rage of -156 to - 234 kcal/mole. The results indicate that C-doped decrease the adsorption energy and this process in the view of thermodynamic approach is unfavourable for adsorbing Cd ion. Comparison results show that C-doping and Cd adsorption reduce significantly the energy gap, global hardness and increase the conductivity of nanotube. The NBO and MEP analysis show that Cd ion decrease density of electron around nanotube.
