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.
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.