不同宽度锯齿型石墨烯纳米带的第一原理研究

A research on the first-principle of zigzag graphene nanoribbons (ZGNRs) with various widths

采用第一原理密度泛函理论,研究了不同宽度边缘饱和(氢原子)一维石墨片纳米带的电学性质。研究表明:对于所有宽度锯齿型纳米带,其几何结构和电子结构与碳纳米带的宽度密切相关。这为揭示纳米带尺寸效应提供了一条切实可行的道路。

In this paper,we study the electronic properties of edge-hydrogenated zigzag graphene nanoribbons（ZGNRs） with various widths based on the frst-principle of density functional theory. Our calculation shows that the geometry and electric structure of ZGNRs are in close relation to width,which provides a practical way for revealing nanoribbons＇ size effect.