Density Functional Theory Study on Structural and Energetic Characteristics of Graphite Intercalation Compounds
作者： Ken Tasaki
DOI: 10.1021/JP409700Q
关键词:
摘要: The structures and energetics of a number graphite intercalation compounds (GICs) having relatively wide range chemistry have been investigated by density functional theory calculations with the van der Waals correction using dispersion method within framework generalized gradient approximation. GICs studied included potassium-intercalated (KCn), lithium-intercalated (LiCn), lithium solvated dimethyl sulfone (DMSO)-intercalated (Li(DMSO)4Cn), dibuthoxy ethane (DBE)-intercalated (Li(DBE)2Cn), perchlorate (ClO4)-intercalated (ClO4Cn), hexafluorophosphate (PF6)-intercalated (PF6Cn). Our show reasonable agreement experimental data for interlayer distances GICs. A correlation between size intercalate distance GIC has observed. study also predicted that all here are energetically stable except Li(DBE...
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