Abstract Arsenic pentafluoride (AsF5) is a highly toxic gas molecule that finds its application in the manufacturing of electro-conductive polymers. Besides, exposure to AsF5 molecule may invite several health issues, for instance, central-nervous-system disorders. Thus, the detection of AsF5 gas is a significant and important concern for public health. For the very first time, we built a novel Kagome phosphorene nanosheet (Kagome-PNS) to study the adsorption behavior of AsF5 molecule on the Kagome-PNS surface using density-functional theory method. The Kagome-PNS owns semiconductor property with an energy gap value of 1.22 eV. Initially, the geometrical stability of Kagome-PNS was verified with the negative value of cohesive formation energy. The transport properties of Kagome-PNS have also been carried out using current-voltage characteristics. Moreover, AsF5 gas molecules are physisorbed on Kagome-PNS, the adsorption energy of the preferential complex structures is found to be −0.099 to −0.377 eV. An innovative finding of the present study acclaims that Kagome-PNS can be proficiently used as a chemical sensor to detect AsF5 gas molecules.

中文翻译：

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Kagome-磷烯的五氟化砷表面吸附研究——DFT展望

摘要 五氟化砷 (AsF5) 是一种剧毒气体分子，可用于制造导电聚合物。此外，接触 AsF5 分子可能会引发一些健康问题，例如中枢神经系统疾病。因此，AsF5 气体的检测对公众健康来说是一个重要而重要的问题。我们首次构建了一种新型 Kagome 磷烯纳米片 (Kagome-PNS)，使用密度泛函理论方法研究了 AsF5 分子在 Kagome-PNS 表面的吸附行为。Kagome-PNS 具有能隙值为 1.22 eV 的半导体特性。最初，Kagome-PNS 的几何稳定性是通过内聚形成能的负值来验证的。Kagome-PNS 的传输特性也已使用电流 - 电压特性进行。此外，AsF5 气体分子被物理吸附在 Kagome-PNS 上，发现优先复合结构的吸附能为 -0.099 至 -0.377 eV。本研究的一项创新发现称赞 Kagome-PNS 可以熟练地用作检测 AsF5 气体分子的化学传感器。