This work by using density functional theory provides details of the structure and interactions of diethyl chlorophosphate (SAS-Cl) and diethyl fluorophosphates (SAS-F) nerve agents with boron nitride nanosheets (BNNS) in presence and absence of static electric field (SEF). The studied systems were fully optimized and the adsorption energy (E_ad), geometric structure, interaction distances, and electronic structures of the adsorbed complexes were investigated. The SEF with strength of 2 × 10⁻² (SEF_0.02-y) a.u. (1 a.u. = 5.14224 × 10¹¹ Vm⁻¹) was applied perpendicular to the sheet surface. The applied SEF clearly showed that SEF significantly impact the adsorption characteristics of SAS-Cl and SAS-F molecules on the BNNS surface, introducing an interesting candidate for detection of the adsorbed nerve agents. The obtained results of the calculated density of states (DOS) and partial density of states (PDOS) of the adsorption systems showed a strong electronic interaction between SAS-Cl and SAS-F molecules and the SEF-BNNS surface. The computational results indicated the high potential application of SEF-BNNS in the design and fabrication of sensing devices for the mentioned nerve agent contaminants.

这项使用密度泛函理论的工作提供了氯磷酸二乙酯 (SAS-Cl) 和氟磷酸二乙酯 (SAS-F) 神经毒剂与氮化硼纳米片 (BNNS) 在存在和不存在静电场 (SEF) 的情况下的结构和相互作用的详细信息. 对所研究的系统进行了全面优化，并研究了吸附复合物的吸附能（E _ad）、几何结构、相互作用距离和电子结构。强度为 2 × 10 ^-2 (SEF _0.02-y ) au (1 au = 5.14224 × 10 ¹¹ Vm ^-1) 垂直于片材表面施加。应用的 SEF 清楚地表明，SEF 显着影响 SAS-Cl 和 SAS-F 分子在 BNNS 表面的吸附特性，为检测吸附的神经毒剂引入了一个有趣的候选者。吸附系统的计算态密度 (DOS) 和部分态密度 (PDOS) 的结果表明 SAS-Cl 和 SAS-F 分子与 SEF-BNNS 表面之间存在强电子相互作用。计算结果表明 SEF-BNNS 在上述神经毒剂污染物传感装置的设计和制造中具有很高的应用潜力。