QUANTUM-CHEMICAL STUDY OF LITHIUM-C-60 CLUSTERS

Semiempirical quantum chemical calculations at the modified-neglect-of -diatomic-overlap self-consistent-field level are performed for differ ently charged clusters of composition LixC60 With x=0...14. The ground state energies of various isomers are calculated to find the most sta ble configuration for each cluster stoichiometry. The energies require d to remove a Li-atom from these configurations are calculated to dete rmine abundance spectra of distributions of heated LixC60 clusters. Th ese spectra show intensity anomalies at x=6+n (where n=0...+2 is the c luster charge), interpreted to be of electronic origin, and at x=12, i nterpreted to be of geometric origin. Identical anomalies are observed in experimentally obtained mass spectra of LixC60 clusters.