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We use first-principles calculation within the density functional theory(DFT) to explore the electronic properties on stage-1 Li- andLi+-graphite-intercalation compounds (GIC) for different concentrations,LiCx/Li+Cx with x= 6,12,18,24,32 and 36. The essential properties, e.g.geometric structures, band structures and spatial charge distributions aredetermined by the hybridization of orbitals, the main focus of our works. Theband structures/density of states/spatial charge distribution display that theLi-GIC possesses blue shift of fermi energy and just like metals, but theLi+-GIC still preserves as original graphite or so-call semimetal possessingthe same densities of free electrons and holes. According to these properties,we find that there exists weak but significant van der Waals interactionsbetween interlayer of graphite, and 2s-2pz hybridization between Li and C.There scarcely exists strong interactions between Li+-C. The dominantinteraction between the Li and C is 2s-2pz orbital-orbital couple; theorbital-orbital couple is not significant in Li+ and C case but thedipole-diploe couple.

Essential electronic properties on stage-1 Li/Li+-graphite-intercalation compounds for different concentrations