First-principles study of structure and energetics of supported Ru/Pt clusters on C(0001) and BN(0001) surfaces

Using density functional methods, we have studied the properties of Ru and Ru/Pt clusters on C(0001) and BN(0001), for comparison to on-going experiments on supported clusters made from metal-organic complexes. We find that physical and chemical properties of the clusters are strongly affected by the cluster-substrate interaction, and, as cluster size increases, the preferred binding sites for the metal atoms in the cluster change. Detail comparisons are made for geometric, magnetic, and electronic properties of clusters on C(0001) and BN(0001) will be presented. The results shows that the Ru clusters interact stronger with C(0001) than BN(0001). We also compare the supported Ru clusters with a Ru monolayer of different coverages. Support from the Department of Energy Catalysis grant (DEFG02-03ER15476) and the NSF at the Materials Computation Center (DMR-0312448).