The effects of C &P doped on the interaction of Cd+2 ion on the surface of BNNTs: A computational methods
کد مقاله : 1100-PHYSCHEM20
الهام شیراوند *
چکیده مقاله:
In this research we study the effects of adsorption Cd+2 ion and the pristine and C&P doped on the electrical and optical properties of BNNTs at various configurations. From optimized structures, the adsorption energy, HOMO-LUMO orbital and other quantum molecular descriptors: electronic chemical potential (μ), global hardness (η), electrophilicity index (ω), energy gap (Egap), global softness (S), and electronegativity (χ) of the nanotubes are calculated .The results indicate that the adsorption energy of all models is negative and is favourable in view of thermodynamic approach. The results demonstrate that C&Pdoping decrease the sensivity of BNNTs to adsorb of cd+2 ion. Inspection of results demonstrate that the gap energy of nano/Cd+2 decrease from original values, and so the conductivity and activity of system is more than pristine state.
کلیدواژه ها:
BNNTs, DFT, Cd+2 adsorption, C&P- doped, NBO
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