The electronic and structural properties of BN and BP nano-cages interacting with OCN−: A DFT study

The adsorption of OCN − (cyanato anion) on boron nitride (B 12 N 12 and B 16 N 16 ) and boron phosphide nano-cages (B 12 P 12 and B 16 P 16 ) in terms of energetic, geometric, and electronic properties are studied using density functional theory calculations. Our study results indicated that the first OCN − strongly prefers to be adsorbed from its N atom upon B atoms of the nano-cages than the O atoms of OCN − . These findings have been rationalized using frontier molecular orbitals and total electron density plots. The energy gap of the B 12 P 12 is significantly reduced upon the adsorption of OCN − compared to B 12 N 12 , thus leading to the increase in electrical conductance of nano-cage.