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

• The adsorption phenomena of OCN− upon BN and BP nano-cages were studied using DFT calculations.
• The adsorption energy of OCN− interacted with BN and BP nano-cages are like B12P12>B16P16>B12N12>B16N16.
• The meaningful enhancement in binging energy values and electrical conductivity of the systems introduce these cages as promising sensors.

The adsorption of OCN− (cyanato anion) on boron nitride (B12N12 and B16N16) and boron phosphide nano-cages (B12P12 and B16P16) 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 B12P12 is significantly reduced upon the adsorption of OCN− compared to B12N12, thus leading to the increase in electrical conductance of nano-cage.