单双层结构的石墨烯纳米带边界态的第一原理研究

利用基于密度泛函理论的第一性计算，对单双层结构的石墨烯纳米带的稳态结构和电子结构进行了研究。研究表明：α型的边界层的吸引使体系发生边界弯曲并存在非零能量边界态，届型的边界体系保持结构平整。它们都在单双层边界存在零能量的边界态。

First-principles studies on edge states of zigzag graphene nanoribbons with monolayer and bilayer structures

This paper studies the stable structure and electronic structure of monolayer and bilayer zigzag graphene nanoribbons based on the first-principle calculation of density functional theory. The result shows that the bilayer with a-alignment edge attracts each other to bend the flat layers with non-zero energy edge states while the bilayer with β-alignment edge remains flat. zero-energy states exist in both monolayer and bilayer edges.