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首页> 外文期刊>The Journal of Chemical Physics >Cyanographone and isocyanographone - Two asymmetrically functionalized graphene pseudohalides and their potential use in chemical sensing
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Cyanographone and isocyanographone - Two asymmetrically functionalized graphene pseudohalides and their potential use in chemical sensing

机译：Cyanographone和异氰基焦仪 - 两个不对称官能化石墨烯假核苷酸及其在化学传感中的潜在用途

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摘要

Graphene pseudohalides are natural candidates for use in molecular sensing due to their greater chemical activity as compared to both graphene halides and pristine graphene. Though their study is still in its infancy, being hindered until recently by the unavailability of both selective and efficient procedures for their synthesis, they promise to considerably widen the application potential of chemically modified graphenes. Herein, we employ van der Waals density functional theory to study the structural and electronic properties of two selected graphene pseudohalides, namely, cyanographone and isocyanographone and investigate the potential use of the latter as a chemical sensor via electron transport calculations. Published by AIP Publishing.
机译：与石墨烯卤化物和原始石墨烯相比，石墨烯假织物是用于分子感测的分子感测的天然候选。 虽然他们的研究仍处于起步阶段，但仍被阻碍，直到最近通过对其综合的选择性和有效的程序来阻碍，他们承诺大大扩大化学改性石墨的应用潜力。 在此，我们使用范德华密度函数理论来研究两种选定的石墨烯假织物的结构和电子性质，即Cyanographone和异氰酸盐，并通过电子传输计算研究后者作为化学传感器的潜在使用。 通过AIP发布发布。

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