Quantum chemical study of lithium-C60 clusters.

Zimmermann U., Burkhardt A., Malinowski N., Naeher U., Martin T. P.

Max-Planck-Inst. Festkoeperforschung, Stuttgart, 70569, Germany

Semiempirical quantum chem. calcns. at the MNDO SCF level are performed for differently charged clusters of compn. LixC60 with x = 0...14. The ground state energies of various isomers are calcd. to find the most stable configuration for each cluster stoichiometry. The energies required to remove a Li-atom from these configurations are calcd. to det. 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 obsd. in exptl. obtained mass spectra of LixC60 clusters.

Journal of Chemical Physics, 101 2244-49, 1994.

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