Atomic-core dynamics and the electronic structure of some endo- and exohedral complexes of fullerenes with light elements

The atomic and electronic structure of some endo-, exo-, and endo-exohedral complexes of the fullerene C-60 with various guest atoms and molecules (He -n, H-2, and Li-2) are investigated using semiempirical and nonempirical qu antum-chemical methods. The atomic core dynamics is studied by the method o f molecular dynamics. It is shown that guest atoms and molecules in fullere ne polyhedra acquire an orbital angular momentum due to the correlated moti on of nuclei above the low-energy barriers of the potential surface within the carbon polyhedron even at low temperatures (from 4 to 78 K). The emerge nce of orbital angular momenta of nuclei of guest atoms and molecules is at tributed to a change in the contribution of the orbital angular momentum of electrons to the potential surface of the complexes. The motion of Li ions in a polyhedron leads to blurring of the top of the valence band and to th e emergence of a charge polarization wave in the carbon polyhedron. (C) 200 0 MAIK "Nauka/Interperiodica".