Trapping of metal atoms in the defects on graphene

The binding of a single metal atom (Pt, Pd, Au, and Sn) nearby a single-vacancy (SV) on the graphene is investigated using the first-principles density-functional theory. On the pristine graphene (pri-graphene), the Pt, Pd, and Sn prefer to be adsorbed at the bridge site, while Au prefers the top site. On the graphene with a single-vacancy (SV-graphene), all the metal atoms prefer to be trapped at the vacancy site and appear as dopants. However, the trapping abilities of the SV-graphene are varied for different metal atoms, i.e., the Pt and Pd have the larger trapping zones than do the others. The diffusion barrier of a metal atom on the SV-graphene is much higher than that on the pri-graphene, and the Pt atom has the largest diffusion barrier from the SV site to the neighboring bridge sites. On the SV-graphene, more electrons are transferred from the adatoms (or dopants) to the carbon atoms at the defect site, which induces changes in the electronic structures and magnetic properties of the systems. This work provides valuable information on the selectivity of lattice vacancy in trapping metal atoms, which would be vital for the atomic-scale design of new metal-carbon nanostructures and graphene-based catalysts.