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On the interaction of toxic Heavy Metals (Cd Hg Pb) with graphene quantum dots and infinite graphene

机译：关于有毒重金属（CdHgPb）与石墨烯量子点和无限大石墨烯的相互作用

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The promise of graphene and its derivatives as next generation sensors for real-time detection of toxic heavy metals (HM) requires a clear understanding of behavior of these metals on the graphene surface and response of the graphene to adsorption events. Our calculations herein were focused on the investigation of the interaction between three HMs, namely Cd, Hg and Pb, with graphene quantum dots (GQDs). We determine binding energies and heights of both neutral and charged HM ions on these GQDs. The results show that the adsorption energy of donor-like physisorbed neutral Pb atoms is larger than that of either Cd or Hg. In contrast to the donor-like behavior of elemental HMs, the chemisorbed charged HM species act as typical acceptors. The energy barriers to migration of the neutral adatoms on GQDs are also estimated. In addition, we show how the substitution of a carbon atom by a HM adatom changes the geometric structure of GQDs and hence their electronic and vibrational properties. UV-visible absorption spectra of HM-adsorbed GQDs vary with the size and shape of the GQD. Based on our results, we suggest a route towards the development of a graphene-based sensing platform for the optical detection of toxic HMs.
机译：石墨烯及其衍生物作为用于实时检测有毒重金属（HM）的下一代传感器的承诺要求对这些金属在石墨烯表面上的行为以及石墨烯对吸附事件的响应有清晰的了解。我们在此的计算重点是研究三个HM（即Cd，Hg和Pb）与石墨烯量子点（GQD）之间的相互作用。我们确定这些GQD上的中性和带电HM离子的结合能和高度。结果表明，供体样物理吸附的中性Pb原子的吸附能大于Cd或Hg。与元素HM的供体样行为相反，化学吸附的带电HM物种充当典型受体。还估计了中性吸附原子在GQD上迁移的能垒。此外，我们展示了由HM原子取代碳原子如何改变GQD的几何结构，进而改变其电子和振动特性。 HM吸附的GQD的紫外可见吸收光谱随GQD的大小和形状而变化。根据我们的结果，我们提出了开发基于石墨烯的感测平台用于光学检测有毒HM的途径。

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