Energetics of nanoscale graphene ribbons: Edge geometries and electronic structures
Energetics of nanoscale graphene ribbons: Edge geometries and electronic structures
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DOI：
10.1103/physrevb.77.041408
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发表时间：
2008-01-01
影响因子：
3.7
通讯作者：
Okada, Susumu
中科院分区：
文献类型：
--
作者：
Okada, Susumu
利用密度泛函理论中的局域自旋密度近似，研究了单层石墨片（石墨烯）纳米尺度带边的能量学。发现扶手椅边缘的形成能比清洁石墨烯边缘中的锯齿形边缘的形成能小1 eV/边缘原子。对于氢化的边缘，我们还发现，扶手椅边缘是更稳定的能量0.2 eV每个边缘原子比锯齿形边缘。在边缘的原子配置和附近的费米能级的带的电子结构是至关重要的，以确定其能量。
The energetics of nanometer-scale ribbon edges of a monolayer graphite sheet (graphene) is studied by using the local spin density approximation in the density functional theory. The formation energy of an armchair edge is found to be smaller by 1 eV per edge atom than that of a zigzag edge in clean graphene edges. For hydrogenated edges, we also find that the armchair edge is more stable in energy by 0.2 eV per edge atom than the zigzag edge. Atomic configurations at edges and electronic structures near the Fermi level of ribbons are crucial to determine their energetics.