Computational investigation of the electronic and structural properties of CN radical on the pristine and Al-doped (6, 0) BN nanotubes

We have performed first-principle calculations to investigate the adsorption behavior of the CN radical (CåN) on the external surface of H-capped Al-doped (6, 0) zigzag single-walled BN nanotubes (BNNT). We calculated the bond length, gap energies, dipole moments, and electronic properties of the CN on the exterior surface of SWBNNT. Binding energy corresponding to the most stable configuration of CN radical on AlN-doped BNNT is found to be −471.73 kJ mol−1. The calculated density of states (DOS) reveals that there is a significant orbital hybridization between CN and Al-doping species in the adsorption process being evidence of an exothermic process. The results indicate that BNNT could be a suitable sensor.