Adsorption of beryllium on graphene and graphite by DFT 1 Adsorption of Beryllium Atoms and Clusters on Graphene and in a Bilayer of Graphite Investigated by DFT

We herein investigate the interaction of beryllium with a graphene sheet and in a bilayer of graphite by means of periodic DFT calculations. In all cases, we find the beryllium atoms to be more weakly bonded on graphene than in the bilayer. Be2 forms both magnetic and non-magnetic structures on graphene depending on the geometrical configuration of adsorption. We find the stability of the Be/bilayer system to increase with the size of the beryllium clusters inserted into the bilayer of graphite. We also find a charge transfer from beryllium to the graphite layers. All these results are analyzed in terms of electronic structure. PACS : 68.43.Fg, 68.65.Pq, 73.20.At Adsorption of beryllium on graphene and graphite by DFT 2