Ab initio approach to the structure and dynamics of metallofullerenes

Abstract

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 C60, 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 exoand 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. © Springer-Verlag 1998.