Gold atom and dimer adsorbed on perfect and defective graphene and boron nitride monolayer: A first-principles study

• Energetic and structural properties of Au/Au-dimer adsorbed on pristine and defective graphene (Gra) and boron nitride monolayer (BN) are investigated using density functional theory.
• The binding of Au/Au-dimer to a pristine support is weak, stronger binding could be achieved by introducing a defect in the surface.
• BN-NC support Au/Au-dimer well from aspect of adsorption energy.
• Bands near the Fermi level of Au/Au-dimer on BN-NC mainly comes from the hybrid of Au-5d, 6s, C-2p, and B-2p.

Energetic and structural properties of gold atom (Au) and gold dimer (Au dimer) adsorbed on pristine and defective graphene (Gra) and boron nitride monolayer (BN) are investigated using density functional theory. Substitutional doping models in the neutral charge state are considered by replacing the C site in graphene with B or N atom impurities (Gra-CB and Gra-CN) or by doping the B or N sites in the BN sheet by a C atom (BN-BC and BN-NC). It is shown that while the binding of Au/Au-dimer to a pristine support is weak, stronger binding could be achieved by introducing a defect in the surface indicating that defects can trap metal atoms. It is found that Gra-CB and BN-NC support Au/Au-dimer well and BN-NC is more preferable from aspect of adsorption energy. Interaction between Au/Au-dimer and the BN-NC substrates is explained by assigning appropriate partial charge densities of the valence band maximum (VBM) and conduction band minimum (CBM) at the Г point and projected densities of states (PDOS). The results demonstrate that both pristine and defective BN surfaces can no longer be treated as inert supports for Au/Au-dimer.