A computational study investigating the suitability of zigzag graphene nanoribbons to serve as selective chemical detectors for trinitrotoluene is presented. Using lithium adatoms as surface anchoring sites, we find that chemisorption of different chemical precursors serving in the trinitrotoluene synthesis process induces unique and distinguishable fingerprints on the electronic structure of the underlying nanoribbon. Furthermore, mixed adsorption of trinitrotoluene and its various chemical precursors may allow the determination of the specific synthesis route used to produce this commonly used explosive material. The understanding of the contaminant adsorption process gained in this study suggests that lithium-decorated graphene nanoribbons may serve as selective chemical detectors.

中文翻译：

---

基于石墨烯纳米带的三硝基甲苯检测器的选择性：计算评估

提出了一项计算研究，研究了之字形石墨烯纳米带作为三硝基甲苯的选择性化学检测器的适用性。使用锂原子作为表面锚固位点，我们发现在三硝基甲苯合成过程中服务的不同化学前体的化学吸附在下面的纳米带的电子结构上诱导出独特且可区分的指纹。此外，三硝基甲苯及其各种化学前体的混合吸附可以确定用于生产这种常用爆炸材料的特定合成路线。在这项研究中获得的对污染物吸附过程的理解表明，锂装饰的石墨烯纳米带可以用作选择性化学检测器。