Ab initio approach to the structure and dynamics of metallofullerenes

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, and La@C₈₂. Structural, electronic, and vibrational properties are determined and compared with experiment whenever possible. In the C₆₀ case, clear characteristic and measurable features are found that distinguish between exo- and endo-complexes. Also in C₈₂, fingerprints of the presence of the guest atom, its position, and charge state are identified in measurable spectra, as well as of the structure of the cage.