AM1 treatment of (Li+nH2)n=0−5@C60 systems

AM1 (unrestricted Hartree–Fock) type semiempirical calculations have been carried out on (Li+nH2)@C60 systems having n=0–5. The results predict that these composite structures should be endothermic but stable systems. The Li atom interacts with π-skeleton of the C60 structure. The hydrogens inserted into Li@C60 cage also undergo some interaction.