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

سال انتشار: 1397
نوع سند: مقاله کنفرانسی
زبان: انگلیسی
مشاهده: 336

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شناسه ملی سند علمی:

ISPTC21_049

تاریخ نمایه سازی: 30 دی 1397

چکیده مقاله:

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 replacedwith nickel-metal hydride and lithium-ion batteries. One of its few new uses is cadmium telluride solarpanels [1-2]. Inhalation of cadmium fumes can result initially in metal fume fever but may progress tochemical pneumonitis, pulmonary edema, and death. Recently the BN nano plat have attracted largeamounts of attention due to potentially unique and significant properties, morphology and other excellentproperties, e.g., high elastic modulus, superb structural stability, anti-oxidation ability, chemical inertnessand 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 platis 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 naturalbond orbital (NBO), electron spin potential (ESP) and total charge transfer (ΔN) determines maximumflow of electron occur from BN nano plat to Cd+2 and so the reactivity of system decrease significantlyfrom original state.

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نویسندگان

Mahdi Rezaei-Sameti

Department of Chemistry, Faculty of Science, Malayer University, Malayer

Behie Amirian

Department of Chemistry, Faculty of Science, Malayer University, Malayer

Samaneh Barani Pour

Department of Chemistry, Faculty of Science, Azarbaijan shahidmadani university

Sara Amirian

Department of Chemistry, Faculty of Science,payamenoor University