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 both 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 for 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.