Usn Res Lab Complex Syst Theory Branch Washington Dc 20375
Max Planck Inst Festkorperforsch W-7000 Stuttgart 1 Germany

Results from quasidynamical local-density simulations on a small fullerene complex (C28), three endohedral complexes (C28@C, C28@Zr, and C28@Ti), a C atom bound to the comer of the C28 molecule, and C28H4 are presented. This molecule forms spontaneously from a 29-atom diamond crystallite and, under proper circumstances, is a covalent container compound. Upon encapsulation of a Zr atom, 12.6 eV of energy is liberated leading to an unreactive closed-shell C28@Zr molecule. The open-shell structure of the empty molecule leads to a reactive yet relatively stable building block which might be useful for synthesis of new metastable forms of carbon-based materials. Electronic structures, ionization energies, electron affinities, equilibrium geometries, and bare Hubbard U parameters are presented.
 

Physical Review B, 48 2733-2737, 1993.