The Electrical and Structural Study of Adsorption Cd+2 on the Surface of Pristine and C&P-Doped BNNTs

In the recent years successful preparations of novel inorganic nanotubes, nanocluster,nanoplat, and nanowire compound have provided excellent candidate materials for adsorbing anddetecting ions and gas from environmental [1-3]. In this project, we investigated the effect of Cdadsorption on the exterior and interior surface of pristine and C&P doped of Boron nitridenanotube. For this means we used the DFT theory in the LaNL2DZ level of theory. All differentconsidering models for adsorption of Cd ion are optimized. The calculated results, indicated thatadsorption of Cd ion on the exterior surface of pristine and C&P doped BNNTs is exothermicand thermodynamically favourable. The electrical and optical properties of system altersignificantly after adsorbing Cd+2. On the other hand the gap energy and global hardness ofBNNTs/Cd+2 complex decrease with adsorbing Cd+2 ion. This result confirm that the C&Pdoped BNNTs can be a good candidate to adsorb and detect Cd+2 ion from environmentalsystem.

کلیدواژه ها:

BNNTs ، Adsorption of Cd Ion ، C&P-Doped ، DFT