Self-passivating edge reconstructions of graphene
Self-passivating edge reconstructions of graphene
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DOI：
10.1103/physrevlett.101.115502
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发表时间：
2008-09-12
影响因子：
8.6
通讯作者：
Hakkinen, Hannu
中科院分区：
文献类型：
--
作者：
Koskinen, Pekka;Malola, Sami;Hakkinen, Hannu
利用密度泛函理论研究了石墨烯锯齿形和扶手椅形边缘的平面重构图案。出乎意料地发现，锯齿形边缘是亚稳态的，并且在室温下自发地发生平面重构。重建改变电子结构和自钝化的边缘相对于吸附原子氢从分子大气。
Planar reconstruction patterns at the zigzag and armchair edges of graphene were investigated with density-functional theory. It was unexpectedly found that the zigzag edge is metastable and a planar reconstruction spontaneously takes place at room temperature. The reconstruction changes electronic structure and self-passivates the edge with respect to adsorption of atomic hydrogen from a molecular atmosphere.