Quantum chemical study of lithium–C60 clusters

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Abstract
Semiempirical quantum chemical calculations at the modified-neglect-of-diatomic-overlap self-consistent-field level are performed for differently charged clusters of composition LixC60 with x=0...14. The ground state energies of various isomers are calculated to find the most stable configuration for each cluster stoichiometry. The energies required to remove a Li-atom from these configurations are calculated to determine abundance spectra of distributions of heated LixC60 clusters. These spectra show intensity anomalies at x=6+n (where n=0...+2 is the cluster charge), interpreted to be of electronic origin, and at x=12, interpreted to be of geometric origin. Identical anomalies are observed in experimentally obtained mass spectra of LixC60 clusters.