By using the DFT and TD-DFT method, the potential of B12N12 nanocage to adsorb and detect of cyanogen fluoride (FCN) as a toxic gas molecule in the present of 1H⁺, 2H⁺, and 3H⁺ ions field and static electric field (SEF) were investigated at the WB97XD level of theory at the 6-31G (d, p) basis set. The structural and electrical parameters, adsorption energy, quantum descriptor, quantum theory of atom in the molecule (QTAIM), reduced density gradient (RDG), nonlinear optical properties (NLO), UV–Visible transitions, and thermodynamic parameters were calculated and results were analyzed. The adsorption energy (E_ads), Enthalpy (ΔH) and Gibbs free energy (ΔG) values for all adsorption models were negative, and adsorption of FCN on the B12N12 nanocage was exothermic in the thermodynamic approach. The bandgap energy of all adsorption models is in the range of 7.60–11.08 eV, and with increasing the H⁺ ions functionalized and SEF, the bandgap energy of FCN/B12N12 complex decreased significantly from the pristine model, and so the conductivity and sensitivity of nanocluster increased. The QTAIM, ELF, LOL, and RDG results demonstrated that the attractive interaction between FCN and B12N12 in all models was a strong covalent bond. The NLO results revealed that the 3H⁺ functionalized B12N12 in presence of FCN was optically active. On the other hand, the calculated results demonstrated that the B12N12 nanocluster in the presence of 700 × 10⁻³ a.u electrostatic field (SEF_0.70-z) and functionalizing 3H⁺ ions was a good strategy for adsorbing and making a sensitive sensor for FCN toxic gas.

通过使用DFT和TD-DFT方法，在1H ⁺，2H ⁺和3H ⁺离子场和静电场存在的情况下，B12N12纳米笼具有吸附和检测作为有毒气体分子的氟化氰（FCN）的潜力（ SEF）在WB97XD的理论水平上以6-31G（d，p）为基础进行了研究。计算了结构和电学参数，吸附能，量子描述符，分子中原子的量子理论（QTAIM），降低的密度梯度（RDG），非线性光学性质（NLO），UV-可见转变和热力学参数，得出的结果是分析。吸附能（E_广告），所有吸附模型的焓（ΔH）和吉布斯自由能（ΔG）均为负值，而FCN在B12N12纳米笼中的吸附在热力学方法中是放热的。所有吸附模型的带隙能量在7.60-11.08 eV的范围内，并且随着H ⁺离子官能化和SEF的增加，FCN / B12N12络合物的带隙能量比原始模型明显降低，因此电导率和灵敏度纳米簇增加。QTAIM，ELF，LOL和RDG结果表明，在所有模型中FCN和B12N12之间的有吸引力的相互作用都是强共价键。NLO结果显示3H ⁺在FCN存在下，功能化的B12N12具有光学活性。另一方面，计算结果表明，在存在700×10 ^-3 au静电场（SEF _0.70-z）并功能化3H ⁺离子的情况下，B12N12纳米簇是吸附和制备敏感的FCN毒性传感器的好策略加油站。