A THEORETICAL-STUDY OF LITHIUM ION AND AROMATIC ORGANIC CATION GRAPHITE INTERCALATES

A theoretical study was performed to design a method for predicting th e intercalation behavior of lithium ion and aromatic organic cations i nto a graphite lattice. The purpose of these predictive capabilities i s to provide fundamental information on the molecular interactions in graphite intercalates for optimization of electrodes in rechargeable b atteries. The graphite sheet system was modeled on a workstation using MOPAC 93 to observe possible structural changes in the graphite follo wing an intercalation process as well as any molecular orbital interac tions between the graphite and the cation. Initial modeling of the gra phite sheets used lithium intercalated graphite (LIG) as a benchmark. The results indicate that a complex graphite system can be modeled sim ply and effectively using semiempirical methods for the study of the i ntercalation-deintercalation behavior of ions. (C) 1995 John Wiley & S ons, Inc.