The adsorption of Mg+2 ion on the surface of pristine and N-doped beryllium oxide nanotube: A Computational study
کد مقاله : 1033-PHYSCHEM20
نویسندگان:
محمد جعفری *
دبیر/آموزش وپرورش
چکیده مقاله:
Abstract: The aims of this study are to investigate the effect of Mg+2 ion adsorption on the electrical and structural parameters of pristine and N-doped of BeO nanotube. For this aims at the first step we considered 16 stable configurations and then all adsorption models are optimized by using DFT methods at the B3LYP/6-31G** level of theory by using Gaussian 09 software. The calculated results demonstrate that the electrical properties of Mg+2/BeONTs complex alter significantly from original values and so the conductivity, global softness, electrical potential and optical properties of nano tube increase significantly from original values. The natural bond orbital results indicate that the adsorption process between nanotube and Mg+2 is weak ionic. Inspections of results indicate that all adsorption models are exothermic in view of thermodynamic approach. The negative values of adsorption energy indicate that this nanotube is a good candidate to making adsorbent and sensor of Mg+2 ion.
کلیدواژه ها:
Keywords: BeONTs, Mg+2 adsorption, N- doped, MEP
وضعیت : مقاله برای ارائه به صورت پوستر پذیرفته شده است