Ce decorated 2D materials

A density functional calculations using Crystal14 were performed with cerium (Ce) and beryllium (Be) decorated 2D materials (graphene, boron-nitride, and silicene). Ce and Be are both charge +2, but Be is physically much smaller. Ce sits above one graphene ring (a little off-center) and centrally sits above boron nitride and silicene. Be does not bond to graphene or boron-nitride. It embeds itself in the center of a silicon ring. When the metal ion sits above a ring, charge transfer makes the band structure insulating. When the metal ion embeds in a ring, the system stays conducting.