Exploring Adsorption Behavior of Cyanogen Chloride Molecule on Boron Nitride Nanocluster from First-Principles

Abstract

The electronic properties and adsorption behavior of cyanogen chloride (CNCl) on pure and metal-doped (Mg, Al, and Ge) B12N12 nanoclusters is studied by the density functional theory (DFT) calculations. We presented the adsorption behavior of CNCl from their N-side and Cl-side upon the pure and metal-doped B12N12 nanocluster calculated using the Perdew–Burke–Ernzerhof (PBE) functional and 6‑311++G** basis set. The important parameters required to confirm the stable nature and electronic structure of B12N12 nanocluster are calculated with the assistance of binding energy and the change of energy gap (∆Eg). The total density of states (TDOS) plot is constructed for B12N12 nanocluster (isolated and with adsorbed CNCl molecule), which confirms the transfer of electrons proceeds between the B12N12 and the CNCl. Additionally, the contrast is made between the electron density of isolated and CNCl adsorbed B12N12 nanocluster to enunciate the application of B11GeN12 nanocluster as a gas sensor for detecting CNCl.