DFT study on sensing possibility of the pristine and Al- and Ga-embeded B12N12 nanostructures toward hydrazine and hydrogen peroxide and their analogues

• Main Authors: Soma Majedi, Hwda Rauf, Mohsen Boustanbakhsh
• Format: Article
• Language: English
• Published: Iranian Chemical Science and Technologies Association 2019-11-01
• Series: Chemical Review and Letters
• Subjects: and; also; is
• Online Access: http://www.chemrevlett.com/article_102194_99ba68ede8485343a9918b065f2efb75.pdf

We have perused the absorbency of N2H4, P2H4, O2H2 and S2H2 molecules on the exterior level of pristine and Al- and Ga-embeded B12N12 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 (N2H4) is closed to boron, Aluminum and Gallium atoms of pristine and Al- and Ga-embeded B12N12 nanostructures, respectively, with adsorption energies circa -1.801, -2.397, and -2.071 eV. Geometry optimizations, energy calculations and NBO charge transfer were used to evaluate the impression ability of B12N12 for various analytes. The computed density of states (DOS) displaies that a notable orbital hybridization be take place between N2H4 P2H4, O2H2 and S2H2 molecules with pristine and Al- and Ga-embeded B11N12 nanostructures adsorption process. Finally, we concluded that the Al-embeded B11N12 is more desirable than that of the pristine for N2H4 adsorption.