Lithium-endrohedral C{sub}(60) complexes

摘要

High capacity, reversible, lithium intercalated carbon anodes have been prepared, 855 mAh/g, which exceed the capacity for stage 1 lithium intercalated carbon anodes, 372 mAh/g. Since there is very little hydrogen content in the high capacityanode, the fullerene C{sub}60 lattice is used to investigate the nature of lithium ion bonding and spacing between lithiums in endohedral lithium complexes of C{sub}60. Three lithium-endohedral complexes have been investigated using ab-initio molecularorbital calculations involving 2,3 and 5 lithiums. The calculated results suggest that lithium cluster formation may be important for achieving the high capacity lithium carbon anodes.