稳定的氢化石墨烯边缘类型：正常和重建的Klein边缘
Stable hydrogenated graphene edge types: Normal and reconstructed Klein edges
摘要：
氢化的石墨烯边缘被假定为扶手椅形、锯齿形或两者的组合。我们发现，锯齿形不是最稳定的完全氢化的结构沿<2-1-10>方向。相反，氢化克莱因和重建克莱因为基础的边缘被发现是积极更有利的，稳定性接近扶手椅边缘。这些新结构“统一”了石墨烯边缘拓扑结构，最稳定的平坦氢化石墨烯边缘总是由成对键合的C2H4边缘基团组成，而不管边缘取向如何。当考虑边波纹时，CH3边群是最稳定的。这些新的基本氢终止的边缘具有重要的意义，石墨烯边缘成像和光谱学，以及石墨烯生长，纳米管切割，和nanoriginates的形成和行为的机制。
英文摘要：
Hydrogenated graphene edges are assumed to be either armchair, zigzag or a combination of the two. We show that the zigzag is not the most stable fully hydrogenated structure along the <2-1-10> direction. Instead hydrogenated Klein and reconstructed Klein based edges are found to be energetically more favourable, with stabilities approaching that of armchair edges. These new structures "unify" graphene edge topology, the most stable flat hydrogenated graphene edges always consisting of pairwise bonded C2H4 edge groups, irrespective the edge orientation. When edge rippling is included, CH3 edge groups are most stable. These new fundamental hydrogen terminated edges have important implications for graphene edge imaging and spectroscopy, as well as mechanisms for graphene growth, nanotube cutting, and nanoribbon formation and behaviour.
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