Abstract
AbstractThe behavior of the imidazole adsorbed on the external surface of H-capped (6,0) zigzag single-walled boron nitride nanotube as a functional group was studied by using density functional calculations in gas and solvent phases. Geometry optimizations were carried out at the B3LYP/6-31G* level of theory using a locally modified version of the GAMESS electronic structure program. Our results show that the pristine boron nitride nanotubes can significantly detect the imidazole. In both phases, the binding energy for the imidazole/BNNT complex is negative and presenting characterizes an exothermic process. The increase in global hardness and energy gap due to imidazole adsorption lead to an increasing of the stability and decrease in reactivity of the complex in the both phases. Also, presence of polar solvent increases the electron donor of imidazole and electrophilicity of the nanotube. This study may provide new insight to the development of functionalized boron nitride nanotubes as drug delivery systems for virtual applications.Graphical AbstractGraphics for use in the table of contents. [IMAGE]
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