Abstract
We report density functional theory (DFT) calculations for gold atoms and dimers on thesurface of graphene. The calculations were performed using the plane wave pseudopotentialmethod. Calculations were performed for a variety of geometries, and both the graphenesurface and gold atoms were allowed to fully relax. In agreement with experiment, ourresults show that the gold–gold interaction is considerably stronger than the gold–grapheneinteraction, implying that uniform coverage could not be attained. The minimumenergy configuration for a single gold atom is found to be directly above a carbonatom, while for the dimer it is perpendicular to the surface and directly above acarbon–carbon bond. Our results are consistent with previous similar calculations.
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