Abstract The first principles calculations were conducted to gain insights into how the interactions of gas molecules can be strengthened over the stanene monolayers upon modifying the surface of stanene by transition metal incorporation. At the first stage, the structures of the transition metal adsorbed stanene monolayers were optimized to obtain the energy favorable frameworks for gas adsorption and sensing. Focused on the band structure results, we found that the Ni-adsorbed stanene monolayers represent semiconductor feature, while the Cu and Au-adsorbed ones exhibit metallic property. Various adsorption sites and directions were examined for the binding of gas molecules to the Au-adsorbed stanene systems. The Au adsorption enhances the adsorption of gas molecules on the stanene system. The difference in the electron densities indicated that the bond in the Au-embedded stanene with adsorbed gas molecules is of covalent nature for the reason that the favored electron accumulation sites are largely located at the middle of the Au-gas molecule bond. Thus, our theoretical findings suggest great potential for Au-adsorbed stanene systems as superior candidates for gas sensing.

中文翻译：

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DFT 洞察有毒气体分子在纯金属和过渡金属嵌入的单层锡烯单层上的吸附特性：走向气体传感器设备

摘要 进行了第一性原理计算，以深入了解如何通过引入过渡金属对 stanene 表面进行改性，从而在 stanene 单层上加强气体分子的相互作用。在第一阶段，优化了吸附过渡金属的单层锡烯的结构，以获得有利于气体吸附和传感的能量框架。关注能带结构结果，我们发现吸附 Ni 的单层锡烯代表半导体特征，而吸附 Cu 和 Au 的单层表现出金属特性。检查了各种吸附位点和方向，以了解气体分子与 Au 吸附的 stanene 系统的结合。Au吸附增强了气体分子在stanene系统上的吸附。电子密度的差异表明，Au 嵌入的锡烯与吸附的气体分子的键是共价性质的，因为有利的电子聚集位点主要位于 Au-气体分子键的中间。因此，我们的理论发现表明，Au 吸附的 stanene 系统作为气体传感的优秀候选者具有巨大的潜力。