For the first time, we built green phosphorene nanotube (G-PNT) to explore the interaction behavior of aforementioned tear gases on base material surface using the density functional theory (DFT) method. The G-PNT possesses a semiconductor nature with a band gap value of 0.735 eV. Importantly various preferential adsorption sites (top and valley) of adamsite and chloropicrin on G-PNT were explored with the influence of most suitable parameters namely, adsorption energy, average band gap changes, and Bader charge transfer. The electronic characteristics of G-PNT are studied by band structure and projected-density of state maps using GGA-B86LYP exchange-correlation functional. While the target tear gases interact with G-PNT, the adsorption energy of the proposed complex structures is noticed to be -0.042 to -0.414 eV. The unique aspects of the present research study advocate that G-PNT can be utilized as an effective sensing material for sensing tear gases.

我们首次使用密度泛函理论（DFT）方法构建绿色磷烯纳米管（G-PNT），以探索上述催泪气体在基材表面上的相互作用行为。G-PNT具有带隙值为0.735 eV的半导体性质。重要的是，在最合适的参数（即吸附能，平均带隙变化和Bader电荷转移）的影响下，探索了G-PNT上金刚砂和氯仿的各种优先吸附位点（顶部和底部）。利用GGA-B86LYP交换相关函数，通过能带结构和状态图的投影密度研究了G-PNT的电子特性。当目标催泪瓦斯与G-PNT相互作用时，建议的复杂结构的吸附能为-0.042至-0.414 eV。