Structure and Dynamics of Lanthanum and Yttrium Based Metallofullerenes

A brief account is given of recent density-functional-based molecular dynamics studies of metallofullerenes with encaged lanthanum and yttrium atoms. These calculations give the energetically preferred structures of the metal atom inside the cage, thus correcting predictions given so far in the literature, and provide us with detailed information about its motion. An interesting difference is found between the dynamical behavior of the encapsulated atoms in C(60)$ and in C(82). Comparison with available experimental data confirms our picture.