Adsorption behavior of the Al- and Ga-doped B12N12 nanocages on COn (n=1, 2) and HnX (n=2, 3 and X=O, N): A comparative study

In this work, density functional theory (DFT) calculations are performed at the M06-2X/6-31+G* level to the adsorption of COn (n=1, 2) and HnX (n=2, 3 and X=O, N) molecules onto pristine, Al- and Ga-doped B12N12 nanocages. We study the effect of Al- and Ga-doped on the sensing properties of B12N12 nanocage. This study clarifies the electrical behavior which obtained from interaction between the B12N12, Al- and Ga-doped B12N12 nanocages and COn (n=1, 2) and HnX (n=2, 3 and X=O, N). The more stable structures are obtained on the minimum energy and non-imaginary vibrational frequencies. The results indicate a strong interactions obtained for the B12N12-NH3, AlB11N12-NH3 and GaB11N12-NH3 complexes with values of -1.54, -2.32 and -2.34 eV. Calculations clarify that the Al-doped B12N12 can significantly improve both the adsorption energy and electronic properties of nanocage to NH3. Finally, the Al-doped B12N12 is awaited to be a potential novel sensor for indicating the presence COn (n=1, 2) and HnX (n=2, 3 and X=O, N) molecules.