Density functional techniques (DFT) were used to research the existence of intermolecular interactions between the gas molecule 1-Chloro-1,2,2,2-tetrafluoroethane (HCFC-124) and the single-walled boron nitride nanosheets doped with pristine, aluminum and galium (BNNS). PBE0, M06-2X, ωB97XD, and B3LYP-D3, functional calculations were applied for both isolated and complex structures to perform the optimization process. Along with split-valence triple-zeta basis sets of d-type and Cartesian-Gaussian polarization functions with 6-311G(d, p) basis set were performed in all. Electronic structure, total state density (DOS), natural bond orbital (NBO), quantum atom theory in molecules (QTAIM), and non-covalent interaction (NCI) analyses were investigated to study the intermolecular interaction of nanosheets with gas molecules. The results show that when the dopant atom was introduced to the BNNS, interactions at the HOMO–LUMO energy gap (HLG) were significantly altered. Eventually, optical properties are highly influenced by the mechanism of interaction in which, as a result of interaction with the proposed pristine nanosheets, the absorption spectrum (HCFC-124) receives a salient signal. This comparative study predicts that Al-doped BNNS is the most desirable material for designing a nanosensor that designs a sensitive nanosensor among all the absorbents.

密度泛函技术 (DFT) 用于研究气体分子 1-Chloro-1,2,2,2-四氟乙烷 (HCFC-124) 和掺杂有原始铝的单壁氮化硼纳米片之间是否存在分子间相互作用和镓 (BNNS)。PBE0、M06-2X、ωB97XD 和 B3LYP-D3，功能计算适用于孤立和复杂的结构，以执行优化过程。连同具有6-311G(d, p)基组的d型和笛卡尔-高斯极化函数的分裂价三zeta基组一起被执行。研究了电子结构、总态密度 (DOS)、自然键轨道 (NBO)、分子中的量子原子理论 (QTAIM) 和非共价相互作用 (NCI) 分析，以研究纳米片与气体分子的分子间相互作用。结果表明，当掺杂原子被引入 BNNS 时，HOMO-LUMO 能隙（HLG）处的相互作用发生了显着改变。最终，光学特性受到相互作用机制的高度影响，其中，由于与所提出的原始纳米片相互作用，吸收光谱 (HCFC-124) 接收到显着信号。该比较研究预测，在所有吸收剂中，Al 掺杂的 BNNS 是设计纳米传感器最理想的材料。吸收光谱 (HCFC-124) 接收到显着信号。该比较研究预测，在所有吸收剂中，Al 掺杂的 BNNS 是设计纳米传感器最理想的材料。吸收光谱 (HCFC-124) 接收到显着信号。该比较研究预测，在所有吸收剂中，Al 掺杂的 BNNS 是设计纳米传感器最理想的材料。