石墨烯上亚单层锂的能隙打开：局域密度泛函和紧束缚计算
Energy gap opening in submonolayer lithium on graphene: Local density functional and tight-binding calculations
摘要：
碱金属亚单层在石墨烯上的吸附以相称的$(\sqrt{3}\times\sqrt{3})R30^\circ$排列占据蜂窝晶格的每三个六边形，在石墨烯的光谱中诱导能隙。为了解释这种带隙，我们提出了\textit{ab initio}密度泛函理论计算的电子能带结构的C $_6$锂。检查的晶格几何的复合系统显示的可能性，最近的邻居跳跃振幅有交替的值构造在一个凯库勒型结构。纹理紧束缚模型的能带结构的计算和再现预期的带隙以及其他特征的退化去除锂吸附引起的石墨烯的光谱。更一般地，如果$x$是3的倍数，我们还推导出石墨烯化合物C $_x$ M上的周期性金属中的能隙打开的可能性。
英文摘要：
The adsorption of an alkali-metal submonolayer on graphene occupying every third hexagon of the honeycomb lattice in a commensurate $(\sqrt{3}\times\sqrt{3})R30^\circ$ arrangement induces an energy gap in the spectrum of graphene. To exemplify this type of band gap, we present \textit{ab initio} density functional theory calculations of the electronic band structure of C$_6$Li. An examination of the lattice geometry of the compound system shows the possibility that the nearest-neighbor hopping amplitudes have alternating values constructed in a Kekulé-type structure. The band structure of the textured tight-binding model is calculated and shown to reproduce the expected band gap as well as other characteristic degeneracy removals in the spectrum of graphene induced by lithium adsorption. More generally we also deduce the possibility of energy gap opening in periodic metal on graphene compounds C$_x$M if $x$ is a multiple of 3.
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