M-graphene的插层化合物C4K的第一性原理研究

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C₄K化合物，基于密度泛函理论的第一性原理计算，系统研究了C₄K的晶体结构、热力学稳定性和电子性质。结果显示，C₄K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。本工作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。

First-principles Calculations of C4 K:M-graphene Intercalation Compound

A kind of compound of alkali metal potassium and carbon C4K 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 C4K are systematically studied via the first-principles calculation of density functional theory. Results show that C4K 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.