Covalent container compound: Empty, endohedral, and exohedral C28 complexes.

Abstract

Results from quasidynamical local-density simulations on a small fullerene complex (C 28 ), three endohedral complexes (C 28 αC, C 28 αZr, and C 28 αTi), a C atom bound to the corner of the C 28 molecule, and C 28 H 4 are presented. This molecule forms spontaneously from a 29-atom diamond crystallite and, under proper circumstancse, is a covalent container compound. Upon encapsulation of a Zr atom, 12.6 eV of energy is liberated leading to an unreactive closed-shell C 28 αZr 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 material