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We have performed a density functional study of graphene adsorbed on Au(111)surface using both a local density approximation and a semiempirical van derWaals approach proposed by Grimme, known as the DFT-D2 method. Graphenephysisorbed on metal has the linear dispersion preserved in the band-structure,but the Fermi level of the system is shifted with respect to the conical pointswhich results in a doping effect. We show that the type and amount of dopingdepends not only on the choice of the exchange-correlation functional used inthe calculations, but also on the supercell geometry that models the physicalsystem. We analyzed how the factors such as the in-plane cell parameter andinterlayer spacing in gold influence the Fermi level shift and we found thateven a small variation in these parameters may cause a transition from p-typeto n-type doping. We have selected a reasonable set of model parameters andobtained that graphene is either undoped or at most slightly p-type doped onthe clean Au(111) surface, which seems to be in line with experimentalfindings. On the other hand, modifications of the substrate lattice may inducelarger doping up to 0.30-0.40 eV depending on the graphene-metal adsorptiondistance. The sensitivity of the graphene-gold interface to the structuralparameters may allow to tune doping across the samples which could lead topossible applications in graphene-based electronic devices. We believe that thepresent remarks can be also useful for other studies based on the periodic DFT.

Doping of graphene by a Au(111) substrate: Calculation strategy within the local density approximation and a semiempirical van der Waals approach