Impact Of Local Stacking On The Graphene-Impurity Interaction: Theory And Experiments

We investigate the graphene-impurity interaction problem by combining experimental-scanning tunneling microscopy (STM) and spectroscopy (STS)-and theoretical-Anderson impurity model and density functional theory (DFT) calculations-techniques. We use graphene on the SiC(000 (1) over bar)(2 x 2)(C) reconstruction as a model system. The SiC substrate reconstruction is based on silicon adatoms. Graphene mainly interacts with the dangling bonds of these adatoms which act as impurities. Graphene grown on SiC(000 (1) over bar)(2 x 2)(C) shows domains with various orientations relative to the substrate so that very different local graphene/Si adatom stacking configurations can be probed on a given grain. The position and width of the adatom (impurity) state can be analyzed by STM/STS and related to its local environment owing to the high-bias electronic transparency of graphene. The experimental results are compared to Anderson's model predictions and complemented by DFT calculations for some specific local environments. We conclude that the adatom resonance shows a smaller width and a larger shift toward the Dirac point for an adatom at the center of a graphene hexagon than for an adatom just on top of a C graphene atom.