Abstract
The structures and binding energies of H 3 - anions clustering on a Li + @ C 60 surface have been studied using MNDO method. The calculations indicate that the metallofullerene Li + @ C 60 , which has a high hydrogen capacity of 9 wt% with a binding energy of 0.05 eV/ H 2 , could be practical for hydrogen storage at reduced temperatures, when introducing H 3 - anions clustering on the surface.
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