Soma Majedi - College of Health Sciences, University of Human Development, Sulaimaniyah, Kurdistan region of Iraq
Hwda Rauf - College of Health Sciences, University of Human Development, Sulaimaniyah, Kurdistan region of Iraq
Mohsen Boustanbakhsh - Department of Chemistry, Payame Noor University, Tehran, Iran

We have perused the absorbency of N۲H۴, P۲H۴, O۲H۲ and S۲H۲ molecules on the exterior level of pristine and Al- and Ga-embeded B۱۲N۱۲ nanostructures using through density functional theory (DFT) calculations. The consequences indicates that most favorable adsorption configurations are those in which the nitrogen atom of hydrazine (N۲H۴) is closed to boron, Aluminum and Gallium atoms of pristine and Al- and Ga-embeded B۱۲N۱۲ nanostructures, respectively, with adsorption energies circa -۱.۸۰۱, -۲.۳۹۷, and -۲.۰۷۱ eV. Geometry optimizations, energy calculations and NBO charge transfer were used to evaluate the impression ability of B۱۲N۱۲ for various analytes. The computed density of states (DOS) displaies that a notable orbital hybridization be take place between N۲H۴ P۲H۴, O۲H۲ and S۲H۲ molecules with pristine and Al- and Ga-embeded B۱۱N۱۲ nanostructures adsorption process. Finally, we concluded that the Al-embeded B۱۱N۱۲ is more desirable than that of the pristine for N۲H۴ adsorption.

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