边缘化学修饰锯齿型石墨烯纳米带的电子结构

利用第一原理密度泛函理论，计算了边缘氢化和COH，CO边缘氧化的锯齿型石墨烯纳米带的结构稳定性和电子结构性质。能量计算表明，这些氧化的纳米带比边缘氢化纳米带要稳定。此外，OH官能团产生了和H边缘类似的能带结构，而CO官能团产生了复杂的金属能带结构，边缘氧化引入了穿越费米能级的半占据能带。相应结果为制备石墨烯基纳米电子器件提供了理论依据。

Electric Structure of Zigzag Graphene Nanoribbons with Rim Chemical Decorations

This paper calculates edge-hydrogenation and COH, as wall as the structural stability and electric structure nature of CO edge-oxygenated zigzag graphene nanoribbons （ZGNRs） by using the first principle density functional theory. Energy calculations indicate that these oxidized nanoribbons are more stable than edge-hydrogenated ones. Moreover, OH functional group exert energy band structures similar to H edge, while CO functional group result in a complex metal energy band structure, in which edge-oxidization introduces a half-occupied band across Fermi level. The results provide a theoretical basis for the preparation of graphene nano-electronic components.