▎ 摘　　要

The formation energies, stable configurations, electronic and magnetic properties of the Pt-4 (the 4-atom Pt cluster) clusters adsorbed nearby a single-vacancy (SV) defect on a graphene surface were investigated Using the first-principles density-functional theory method. It is found that on the pristine graphene the base atoms of the Pt-4 cluster prefer to be adsorbed at the bridge or top sites of the carbon atoms. On the defective graphene with a single-vacancy, the Pt-4 cluster prefers to be trapped at the defective site with enhanced formation energies and distorted structures. The graphene substrate plays a direct role in regulating the formation, electronic structure and magnetic properties of the Pt-4 clusters. The catalytic activity of the adsorbed Pt-4 clusters was also studied through adsorption of a probe molecule CO.