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A theoretical study of lithium ion and aromatic organic cation graphite intercalates
Author(s) -
Bahn Christian S.,
Lauderdale Walter J.,
Carlini Richard T.
Publication year - 1995
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560560856
Subject(s) - intercalation (chemistry) , graphite , lithium (medication) , ion , chemistry , aromaticity , inorganic chemistry , materials science , organic chemistry , molecule , medicine , endocrinology
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.