NMR Shielding Tensors and Thermodynamic Investigation of B_(28)N_(28) Nano-cone Structure: A molecule for Fe~(3+)Capturing

摘要

M06&B3LYP/3-21 G/6-31G/6-31G*/6-311G* density functional theory (DFT) and HF/3-21G/6-31G/6-31G76-311G *ab-initio calculations have performed for the structure and stability of B_(28)N_(28) 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 Fe~(3+) Ion