A theoretical study of a carbon lattice system for lithium intercalated carbon anodes

A theoretical study was performed using computational chemistry to describe the intermolecular forces between graphite layers as well as spacing and conformation. It was found that electron correlation and a diffuse basis set were important for this calculation. In addition, the high reactivity of edge sites in lithium intercalated carbon anodes was also investigated. In this case, the reactive sites appear to strongly correlate with the relative distribution of the total atomic spin densities as well as total atomic charges. The spacing of graphite layers and lithium ion separation within an "approximated" lithium intercalated carbon anode was also investigated. The spacing of the carbon layers used in this investigation agrees most closely for that found in disordered carbon lattices.