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Excess Li ions in a small graphite cluster
Journal of Materials Research
We calculate the optimized geometry and the corresponding electronic structure of Li ions doped in a small graphite cluster with dangling bonds or hydrogen terminations at the edge surrounding the cluster. The calculations imply both covalent and ionic bonds of Li ions to carbon atoms, which may be relevant to explaining the broad signal of the 7 Li NMR Knight shift spectra. Li intercalation, in particular, is possible even at the hydrogen-terminated edges. Because of the finite size effect ofdoi:10.1557/jmr.1997.0186 fatcat:afsg4qnievajhkl2tafhu4i47m