Quasi-planar Co atom-doped boron cluster: CoB192−

A global search for the lowest energy structure of CoB192− clusters was conducted.  Its ground state is a quasi-planar structure with the Co atom surrounded by a B8 ring. The central Co atom has an oxidation state of +1 with d8 electron configuration. The wave function analysis showed that the Co–B interaction is not a covalent bond. The bonding strength of peripheral B–B bonds is stronger than that of inner ones. The inner B8 ring bonds with outer boron atoms via σ- and π-type bonds. CoB192− shows remarkable aromatic character.