Abstract

Hadi Lari^*1, Ebrahim Balali²

DOI : http://dx.doi.org/10.13005/ojc/310207

M06&B3LYP/3-21G/6-31G/6-31G*/6-311G* density functional theory (DFT) and HF/3-21G/6-31G/6-31G*/6-311G *ab-initio calculations have performed for the structure and stability of B₂₈N₂₈ nano-cone. In this work, it was calculated the geometrical structure, and stability to predict NMR and thermodynamics parameters. We have found these kinds of nano-cone are useful for capturing of Fe3+ Ion

Fe3+ Ion; Density functional theory (DFT); Ab-initio calculation; Geometrical structure; Thermodynamic parameters; Active sites

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