Abstract
The characteristics of Li n n+C 60 endohedral and exohedral complexes (n=1,2,3,4) in C 60 -doped polyacenic semiconductor (PAS) have been investigated by semiempirical MO AMI calculations with the confirmation made using density functional theory. According to the binding energy, lithium ions are inclined to stay outside of the carbon cage. It is most possible for only single lithium ion to enter C 60 . Moreover, the structure of C 60 is little changed by lithium ions. Basing on these theory results, we explain the reason why the charge/discharge capacity is decreased while the cycle times are increased when C 60 -doped PAS is used as the cathode material for Li-ion battery.
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