M-graphene的插层化合物C4K的第一性原理研究

First-principles Calculations of C_(4)K:M-graphene Intercalation Compound

通过在二维碳材料M-graphene的层间插入碱金属钾,设计了一种空间群为Pmmm的C_(4)K化合物,基于密度泛函理论的第一性原理计算,系统研究了C_(4)K的晶体结构、热力学稳定性和电子性质.结果显示,C_(4)K在高压下热力学稳定,可以在7.5~24.5 GPa被合成,电子性质呈现出金属性.为实验上合成碱金属和碳的化合物提供了一定的理论指导.

A kind of compound of alkali metal potassium and carbon C_(4)K with Pmmm symmetry was designed by inserting alkali metal potassium between two-dimensional carbon material M-graphene.The crystal structure,thermodynamic stability and electronic properties of C_(4)K are systematically studied via the first-principles calculation of density functional theory.Results show that C_(4)K is thermodynamically stable at high pressure,it can be synthesized in 7.5〜24.5 GPa,and presents electronic properties of metal.This work provides some theoretical guidance for experimental synthesis of alkali metal and carbon compounds.