Promising sensor applications of graphdiyne for various gases and toxic molecules have extensively been studied; however, similar studies for the detection of chemical warfare agents (CWA) are not reported. Here, we report the adsorption of Lewisites (L₁, L₂, and L₃), on graphdiyne nanoflake (GDY) using density functional theory (DFT) ωB97XD/6‐31+G (d,p) method. Our results show that Lewisite molecules are preferably physiosorbed at the triangular portion of GDY nanoflake. In particular, the binding of L₃ (3‐chlorovinyl arsine) on GDY nanoflake is thermodynamically favorable than L₁ (1‐chlorovinylarsonous dichloride) and L₂ (2‐chlorovinylarsonous chloride). Symmetry adopted perturbation theory (SAPT0) analysis reveals that the least contribution of repulsive exchange component is present in case of L₂@GDY complex. Further, the smallest HOMO‐LUMO energy gap, appreciable charge transfer (NBO), and largest red shift in ultraviolet‐visible (UV‐Vis) spectrum are also in accord with the higher %sensitivity of graphdiyne toward L₂. Quantum theory of atom in molecule (QTAIM) analysis is performed to get insight into the noncovalent interactions. Therefore, it is predicted that the sensitivity of GDY nanoflake is potentially high for Lewisite especially for L₂.

中文翻译：

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使用密度泛函理论计算和分子量子原子论通过石墨二炔纳米片感测有毒的路易斯石（L1，L2和L3）分子

已经广泛研究了石墨二炔对各种气体和有毒分子的有前途的传感器应用。但是，有关化学战剂（CWA）检测的类似研究尚未见报道。在这里，我们使用密度泛函理论（DFT）ωB97XD/ 6-31 + G（d，p）方法报告了路易斯沸石（L ₁，L ₂和L ₃）在石墨二炔纳米片（GDY）上的吸附。我们的结果表明，路易斯矿分子优选在GDY纳米片的三角形部分被物理吸附。特别是，L ₃（3-氯乙烯a基）在GDY纳米片上的结合在热力学上比L ₁（1-氯乙烯芳基二氯化物）和L ₂在热力学上有利。（2-氯乙烯基水合氯化物）。对称性采用摄动理论（SAPT0）分析表明，在L ₂ @GDY络合物的情况下，排斥性交换成分的贡献最小。此外，最小的HOMO-LUMO能隙，可观的电荷转移（NBO）和紫外可见（UV-Vis）光谱中的最大红移也符合石墨_二炔对L ₂的更高％敏感性。执行分子中原子的量子理论（QTAIM）分析以深入了解非共价相互作用。因此，据预测，GDY纳米片对路易斯石，特别是对L ₂的敏感性可能很高。