Investigation of the interaction of boron nitride nanosheets (h-BN) withcyanogen fluoride (FCN) by density functional theory method

Among various nanomaterials, carbon-based nanostructures are one of the major types ofDDC, utilized in various configurations like nanoparticle, nanotube, graphene and graphene oxide[۱‒۳].The aim of this work was to investigate the adsorption and detection of cyanogen fluoride(FCN) molecule on a boron nitride nanosheet marked with hydrogen ion (H+) in the presence andabsence of an electric field. Calculations were performed using density function theory(DFT/WB۹۷XD) and ۶-۳۱G(d,p) base set by Gaussian ۱۶ software. After calculations, quantumand thermodynamic parameters, absorption energy, UV spectra, HOMO and LUMO orbitals, DOSand RDG diagrams, optical properties and other results were extracted. The values of enthalpy andadsorption energy are negative for all absorption models, indicating that the adsorption process isexothermic in all models. Gibbs free energy is negative in most absorption models, which indicatesthat the adsorption process is spontaneous in these models. The results of AIM, RDG and NBOshow that the adsorption of cyanogen fluoride on the boron nitride nanosheet is hydrogen and vander Waals type. Applying an electric field and adding hydrogen ions to the nanosheet reduces theabsorption energy, gap energy and hardness of the nanosheet, which can lead to strongeradsorption, increased conductivity and reactivity of the nanosheet. These results suggest that boronnitride marked with hydrogen ions in the presence of an electric field can be a good choice for theadsorption and detection of cyanogen fluoride

Keywords:

h-BNanosheet , Cyanogen Fluoride , Hydrogen Ion , Electric Field , DFT