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

摘要

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.