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Geometric structures of Al nanoparticles adsorbed on graphene under an external electric field

Using the density functional theory combined with the effective screening medium method, we studied geometric structures of Al nanoparticles adsorbed on graphene surfaces under electron/hole injection by a counter electrode. The equilibrium spacing between graphene and an Al nanoparticle is sensitive to their mutual arrangement with respect to the electrode, carrier concentration, and carrier species. For most cases, owing to the Coulomb attractive interaction between accumulated carriers in graphene or an Al nanoparticle and the counter electrode, the Al nanoparticle is desorbed from the graphene surfaces at the carrier concentration of approximately 0.5 e or 0.5 h per unit cell.