Abstract
A theoretical study was performed to design a method for predicting the intercalation behavior of lithium ion and aromatic organic cations into a graphite lattice. The purpose of these predictive capabilities is to provide fundamental information on the molecular interactions in graphite intercalates for optimization of electrodes in rechargeable batteries. The graphite sheet system was modeled on a workstation using MOPAC 93 to observe possible structural changes in the graphite following an intercalation process as well as any molecular orbital interactions between the graphite and the cation. Initial modeling of the graphite sheets used lithium intercalated graphite (LIG) as a benchmark. The results indicate that a complex graphite system can be modeled simply and effectively using semiempirical methods for the study of the intercalation–deintercalation behavior of ions. © 1995 John Wiley & Sons, Inc.
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