Ab initio Calculations of Geometric and Electronic Structure of Graphene-Au System

Structural and electronic properties of graphene with one gold atom at top were calculated using the Full-Potential Augmented Plane Waves with Local Orbitals Method and the local density approximation (LDA), within the Density Functional Theory. For the calculations, we use a 3x3x1 supercell of graphene, calculating the stability of the system with the gold atom at three different sites: Hole, Bridge and Top sites. For each site, the atoms are relaxed minimizing forces. An analysis of the structural properties is performed for each site, calculating the density of states (DOS). A comparison with pure graphene is realized.