论文标题
曲折石墨烯纳米纤维上的氢原子：化学和磁性在边缘相遇
Hydrogen Atoms on Zigzag Graphene Nanoribbons: Chemistry and Magnetism Meet at the Edge
论文作者
论文摘要
尽管石墨烯曲折边缘的非常规$π$ - 磁性对广泛的应用有望，无论它在其化学中是否发挥作用，在其化学中发挥作用。在这里，我们调查了添加氢原子$ - $是最简单但最相关的吸附物$ - $ $与Zigzag石墨烯Nanoribbons（ZGNRS）。我们表明，$π$ - 磁性控制了ZGNR的化学，从而引起了碳原子的位点依赖性反应性，并将氢化过程推向了纳米替宾边缘。相反，化学吸附的氢原子控制着ZGNR的$π$ - 磁性，充当旋转 - $ \ frac {1} {2} {2} $ pramagnetic Center中的pragaragnetic Center，在其他反铁磁接地状态下，并在Band Oprorya的旋转电荷载体。我们的发现确立了在石墨烯曲折边缘出现的化学和磁性之间特殊相互作用的全面图片。
Although the unconventional $π$-magnetism at the zigzag edges of graphene holds promise for a wide array of applications, whether and to what degree it plays a role in their chemistry remains poorly understood. Here, we investigate the addition of a hydrogen atom $-$ the simplest yet the most experimentally relevant adsorbate $-$ to zigzag graphene nanoribbons (ZGNRs). We show that the $π$-magnetism governs the chemistry of ZGNRs, giving rise to a site-dependent reactivity of the carbon atoms and driving the hydrogenation process to the nanoribbon edges. Conversely, the chemisorbed hydrogen atom governs the $π$-magnetism of ZGNRs, acting as a spin-$\frac{1}{2}$ paramagnetic center in the otherwise antiferromagnetic ground state and spin-polarizing the charge carriers at the band extrema. Our findings establish a comprehensive picture of the peculiar interplay between chemistry and magnetism that emerges at the zigzag edges of graphene.
