پديدآورندگان :
Rezaei-Sameti Mahdi mrsameti@gmail.com Department of Chemistry, Faculty of Science, Malayer University, Malayer; E-mail: , Amirian Behie Amirian858992@gmail.com Department of Chemistry, Faculty of Science, Malayer University, Malayer Tel: 09028448174, E-mail: , Barani pour Samaneh samaneh.barani90@gmail.com Department of Chemistry, Faculty of Science, Azarbaijan Shahid Madani University Tel: 09109471259, E-mail: , Amirian Sara amirian848890@yahoo.com Department of Chemistry, Faculty of Science,payamenoor University ,Tel:09028448174, E-mail:
كليدواژه :
BNNTs , Adsorption of Cd Ion , C P , Doped , DFT
چكيده فارسي :
In the recent years successful preparations of novel inorganic nanotubes, nanocluster, nanoplat, and nanowire compound have provided excellent candidate materials for adsorbing and detecting ions and gas from environmental [1-3]. In this project, we investigated the effect of Cd adsorption on the exterior and interior surface of pristine and C P doped of Boron nitride nanotube. For this means we used the DFT theory in the LaNL2DZ level of theory. All different considering models for adsorption of Cd ion are optimized. The calculated results, indicated that adsorption of Cd ion on the exterior surface of pristine and C P doped BNNTs is exothermic and thermodynamically favourable. The electrical and optical properties of system alter significantly after adsorbing Cd+2. On the other hand the gap energy and global hardness of BNNTs/Cd+2 complex decrease with adsorbing Cd+2 ion. This result confirm that the C P doped BNNTs can be a good candidate to adsorb and detect Cd+2 ion from environmental system.
