Lithium-endohedral C60 complexes.

摘要

High capacity, reversible, lithium intercalated carbon anodes have been prepared, 855 m.Ah/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 capacity anode, 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 molecular orbital calculations involving 2,3 and 5 lithium. The calculated results suggest that lithium cluster formation may be important for achieving the high capacity lithium carbon anodes.