Endocircular Li Carbon Rings.

ABSTRACT

By employing accurate state-of-the-art many-electron quantum-chemistry methods, we establish that monocyclic carbon rings can accommodate Li guest atoms. The low-lying electronic states of these endocircular systems are analyzed and found to include both charge-separated states where the guest Li atom appears as a cation and the ring as an anion and encircled-electron states where Li and the ring are neutral. The electron binding energies of the encircled-electron states increase drastically at their highly symmetric equilibrium geometries with increasing size of the ring, and in Li@C24 , this state becomes the ground state. Li is very weakly bound vertical to the rings in the low-lying encircled-electron states, hinting to van-der-Waals binding. Applcations are mentioned.