M-graphene的插层化合物C4K的第一性原理研究

doi:10.16039/j.cnki.cn22-1249.2021.11.019

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摘要

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。

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	田原野
	寇春雷
	张淼
	高丽丽

关键词: 第一性原理计算碱金属二维碳材料

Abstract:

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.

Key words: first-principles calculation alkali metal two dimensional carbon material

出版日期: 2021-11-25 发布日期: 2021-11-25 整期出版日期: 2021-11-25

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引用本文:

田原野, 寇春雷, 张淼, 高丽丽. M-graphene的插层化合物C₄K的第一性原理研究 [J]. 吉林化工学院学报, 2021, 38(11): 94-96.
TIAN Yuanye, KOU Chunlei, ZHANG Miao, GAO Lili. First-principles Calculations of C4K: M-graphene Intercalation Compound . Journal of Jilin Institute of Chemical Technology, 2021, 38(11): 94-96.

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https://xuebao.jlict.edu.cn/CN/10.16039/j.cnki.cn22-1249.2021.11.019 或 https://xuebao.jlict.edu.cn/CN/Y2021/V38/I11/94

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