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 where the atom appears as a cation ring an anion encircled‐electron neutral. electron binding energies increase drastically at their highly symmetric equilibrium geometries with increasing size ring, in Li@C 24 , this state becomes ground state. is very weakly bound vertical states, hinting van‐der‐Waals binding. Applcations mentioned.