The static electric fie d effects on the electrical properties of adsorption FCN on the surface of B12N12 nanocage: A first principle study

Cyanogen fluoride (FCN) is an inorganic linear compound. It is a toxic, explosive and colorless gas at room temperature [1]. Cyanogen fluoride is highly toxic blood agents thathave an effect on the human body similar to that of hydrogen cyanide. Since even a trace level of cyanogen fluoride will cause high casualty to humans and animals, there is a need for rapid detection of cyanogen halides [2]. Following our pervious study [3-4],in this work, the electrical, quantum parameters, AIM, RDG, and UV-visible spectrum for adsorption of FCN on the surface of B12N12 in presence of static electric field (SEF0.02, SEF0.04, SEF0.07) are calculated. The geometrical results indicate that the bond length and bond angle between the FCN molecule and B12N12 nanocage is in range 1.54 to 2.74 Å and 95.65 to 114.84º respectively. The adsorption (Eads), Enthalpy (ΔH) and Gibbs free energy (ΔG) for all adsorption systems are negative, and adsorption of FCN on the B12N12 nanocage is exothermic and spontaneous in thermodynamic approach. Comparison results indicate that the adsorption of FCN from the N site on the surface of nanocage is more favorable than the F site. The values of RDG, AIM results confirm that the interaction between FCN and B12N12 with applying SEF0.07 a.u is stronger than other models and this condition is more suitable than other models for adsorbing and detecting FCN molecule from the environmental system.

کلیدواژه ها:

B12N12 ، Electrical field ، DFT ، RDG