Ab initio approach to the structure and dynamics of metallofullerenes

We discuss the results of ab initio calculations of metallofullerenes carried out within density-functional-theory schemes. The systems considered in detail are endohedral and exohedral complexes of lanthanum and lithium with C-60, and La@C-82. Structural, electronic, and vibrational properties are determined and compared with experiment whenever possible. In the C-60 case, clear characteristic and measurable features are found that distinguish between exo- and endo-complexes. Also in C-82, 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.