Adsorption behavior of the Al- and Ga-doped B۱۲N۱۲ nanocages on COn (n=۱, ۲) and HnX (n=۲, ۳ and X=O, N): A comparative study

In this work, density functional theory (DFT) calculations at the M۰۶-۲X/۶-۳۱+G* level are performed to the adsorption of COn (n=۱, ۲) and HnX (n=۲, ۳ and X=O, N)molecules onto pristine as well as Al- and Ga-doped B۱۲N۱۲ nanocages. We study the effect of Al- and Ga-doped on the sensing properties of B۱۲N۱۲ nanocages. We investigated several doping and adsorption possibilities. This study illustrates the electrical behavior which has been gainded from the B۱۲N۱۲, Al- and Ga-doped B۱۲N۱۲ nanocages upon the COn (n=۱, ۲) and HnX (n=۲, ۳ and X=O, N) molecules adsorption. The structural stability was based on the minimum energy and non-complex vibrational frequencies. The results represents that large forces of attraction in B۱۲N۱۲-NH۳, AlB۱۱N۱۲-NH۳ and GaB۱۱N۱۲-NH۳ complexes with values of -۱.۵۴, -۲.۳۲ and -۲.۳۴ eV are compared to mentioned other configurations. Calculations unfold that the Al-doping B۱۲N۱۲ can significantly imprive both the adsorption energy and electronic properties of nanocage to NH۳. For all configurations, the geometry optimizations, adsorption energy, energy gaps, NBO charge transfer, dipole moments, are computed. The computed DOS elucidates that a strong orbital hybridization occur between CO۲, CO, H۲O, NH۳, pristine, Al- and Ga-doped B۱۲N۱۲ nanocages in adsorption process. Finally, the Al-doped B۱۲N۱۲ is awaited to be a potential novel sensor for indicating the presence COn (n=۱, ۲) and HnX (n=۲, ۳ and X=O, N) molecules.

Keywords:

Density functional theory (DFT) , NBO , M۰۶-۲X