The Effects of Cadmium Ion Adsorption on the HOMO-LUMO, NMR, ESP, and NBO Parameters of Pristine and Doped Boron Nitride Nano Plate: By DFT

Cadmium occurs as a minor component in most zinc ores and is a by-product of zinc production. Cadmium use is generally decreasing because it is toxic and nickel-cadmium batteries have been replaced with nickel-metal hydride and lithium-ion batteries. One of its few new uses is cadmium telluride solar panels [1-2]. Inhalation of cadmium fumes can result initially in metal fume fever but may progress to chemical pneumonitis, pulmonary edema, and death. Recently the BN nano plat have attracted large amounts of attention due to potentially unique and significant properties, morphology and other excellent properties, e.g., high elastic modulus, superb structural stability, anti-oxidation ability, chemical inertness and surface polarization [3]. In this work, we investigate the effects of Cd+2 on the HOMO-LUMO, NMR, ESP and NBO parameters of the pristine and Ga-doped BN nano plat at the various possible adsorption. The computational results demonstrate that the adsorption of Cd+2 on surface of Ga-doped BN nano plat is more favorable than pristine models. The gap energy of Cd/BN nano plat is in range 0.34 to 0.48 eV. This results confirm that adsorption Cd ion increase significantly the conductivity of system. The natural bond orbital (NBO), electron spin potential (ESP) and total charge transfer (∆N) determines maximum flow of electron occur from BN nano plat to Cd+2 and so the reactivity of system decrease significantly from original state.