Success in single molecule detection using graphene and graphene oxide has opened up numerous opportunities for other 2D carbon-based substrates to be used for applications in sensing and storage. Graphene nanomeshes, in particular, offer excellent platforms as filtration membranes. Molecular adsorption on pristine graphene is governed by weak van der Waals interactions, while considerable binding strengths can be achieved on defective, metal-doped and metal-decorated graphene. Hypothesizing that crown ether-embedded graphene nanopores can bring in a strong electrostatic component toward molecular binding, electronic structure calculations on the binding of NH₃, H₂O, and HF on pristine and metal-decorated graphene crown ethers (GCEs), latest addition to the family of graphene nanomeshes are reported. Li⁺ and Ca²⁺ decoration on crown-4 and crown-6 GCEs is shown to yield enhanced molecular binding strengths when compared to pristine GCEs and pristine graphene. The per molecular adsorption strengths are found to exhibit a gradual decrease upon addition of molecules. However, the propensity of the molecules to form strong hydrogen-bonded clusters as well as exhibit favorable interactions with the GCEs contributes to a negligible decrease in the per molecular adsorption strengths in some cases. The findings indicate that metal-decorated O-based GCEs are potential substrates for molecular adsorption.

中文翻译：

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用于增强分子吸附的金属装饰冠醚嵌入石墨烯纳米网

使用石墨烯和氧化石墨烯进行单分子检测的成功为其他二维碳基基板用于传感和存储应用开辟了许多机会。尤其是石墨烯纳米网，作为过滤膜提供了极好的平台。原始石墨烯上的分子吸附受弱范德华相互作用控制，而在有缺陷的、金属掺杂和金属装饰的石墨烯上可以实现相当大的结合强度。假设冠醚嵌入的石墨烯纳米孔可以为分子结合带来强静电成分，关于 NH ₃、H ₂结合的电子结构计算原始和金属装饰的石墨烯冠醚 (GCE) 上的 O 和 HF，这是石墨烯纳米网家族的最新成员。与原始 GCE 和原始石墨烯相比，冠 4 和冠 6 GCE 上的Li ⁺和 Ca ²⁺装饰显示出增强的分子结合强度。发现每分子的吸附强度随着分子的加入而逐渐降低。然而，在某些情况下，分子形成强氢键团簇的倾向以及与 GCE 的良好相互作用导致每分子吸附强度的降低可忽略不计。研究结果表明，金属修饰的 O 基 GCE 是分子吸附的潜在底物。