Journal of Jilin Institute of Chemical Technology, 2021, 38(11): 94-96    doi: 10.16039/j.cnki.cn22-1249.2021.11.019
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First-principles Calculations of C4K: M-graphene Intercalation Compound
TIAN Yuanye,KOU Chunlei,ZHANG Miao,GAO Lili*
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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      
Published: 25 November 2021
:  O469  
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TIAN Yuanye
KOU Chunlei
ZHANG Miao
GAO Lili
Cite this article:   
TIAN Yuanye,KOU Chunlei,ZHANG Miao, et al. First-principles Calculations of C4K: M-graphene Intercalation Compound [J]. Journal of Jilin Institute of Chemical Technology, 2021, 38(11): 94-96.
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https://xuebao.jlict.edu.cn/EN/10.16039/j.cnki.cn22-1249.2021.11.019     OR     https://xuebao.jlict.edu.cn/EN/Y2021/V38/I11/94