We investigated the capability of graphdiyne nanoribbon (GdNR) to detect the existence of explosive vapors like hexogen or cyclonite, hexamethylene triperoxide diamine (HMTD), and 2,4,6-trinitrotoluene (TNT) using ATK-VNL package. In order to determine the sensing response of GdNR towards these explosive vapors, the geometric firmness of the material is first verified with the assistance of cohesive energy. Then, electronic characteristics like the projected density of states (PDOS) spectrum, band structure, and electron density are examined for both isolated and explosive vapor adsorbed GdNR. Further, adsorption attributes like average energy gap variation, enthalpy adsorption, adsorption energy, and Bader charge transfer are explored for explosive vapor adsorbed GdNR. Moreover, there is a need for rapid detection of explosive vapors using solid-state chemical sensors. The scrutinization of these attributes affirms the employment of GdNR as a chief material in a chemical nanosensor to perceive the availability of the mentioned explosive vapors.

中文翻译：

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使用新型石墨炔纳米带检测爆炸性蒸气——第一性原理研究

我们使用 ATK-VNL 包研究了石墨炔纳米带 (GdNR) 检测爆炸性蒸气的存在的能力，如己烯或旋风、六亚甲基三过氧化二胺 (HMTD) 和 2,4,6-三硝基甲苯 (TNT)。为了确定 GdNR 对这些爆炸性蒸气的传感响应，首先借助内聚能验证材料的几何坚固性。然后，对孤立和爆炸性蒸汽吸附 GdNR 的电子特性，如投影态密度 (PDOS) 谱、能带结构和电子密度进行了检查。此外，研究了爆炸性蒸汽吸附 GdNR 的吸附属性，如平均能隙变化、焓吸附、吸附能和巴德电荷转移。而且，需要使用固态化学传感器快速检测爆炸性蒸气。对这些属性的仔细检查证实了 GdNR 的使用作为化学纳米传感器中的主要材料来感知提到的爆炸性蒸气的可用性。