Metal-Supported Metal Clusters: A Density Functional Study of Pt-3 and Pd-3

The geometric, energetic, and electronic properties of metal-supported metal clusters were examined computationally by applying a method based on density functional theory to model systems. To explore lattice strain effects on these systems, Pt-3 and Pd-3 clusters adsorbed on Au(111) and Cu(111) were studied. The geometric and electronic properties of these small metal-supported clusters were found to differ from the corresponding overlayer system. The d-band centers of the adsorbed clusters on Au(111) were calculated to be very similar to those of the adsorbed clusters on Cu(111), indicating that the support has only a minor effect on the d-band center of the adsorbed clusters. In contrast, the gap between the local d-band centers of Pt and Pd overlayers and the Fermi energy is reduced from -2.41 eV (Pt) and -2.10 eV (Pd) on Cu(111) to -1.41 eV (Pt) and -1.22 eV (Pd) on Au(111).     «

The geometric, energetic, and electronic properties of metal-supported metal clusters were examined computationally by applying a method based on density functional theory to model systems. To explore lattice strain effects on these systems, Pt-3 and Pd-3 clusters adsorbed on Au(111) and Cu(111) were studied. The geometric and electronic properties of these small metal-supported clusters were found to differ from the corresponding overlayer system. The d-band centers of the adsorbed clusters on...     »

ISI Document Delivery No.: 939VY Times Cited: 1 Cited Reference Count: 75 Santana, Juan A. Roesch, Notker Alexander von Humboldt Foundation; Fonds der Chemischen Industrie (Germany) We thank Dr. Sven Kruger for helpful discussions. J.A.S. gratefully acknowledges support by a research fellowship of the Alexander von Humboldt Foundation. The work was supported by Fonds der Chemischen Industrie (Germany). Computational resources were provided in part by the Julich Supercomputing Centre. 1 Amer chemical soc Washington     «

ISI Document Delivery No.: 939VY Times Cited: 1 Cited Reference Count: 75 Santana, Juan A. Roesch, Notker Alexander von Humboldt Foundation; Fonds der Chemischen Industrie (Germany) We thank Dr. Sven Kruger for helpful discussions. J.A.S. gratefully acknowledges support by a research fellowship of the Alexander von Humboldt Foundation. The work was supported by Fonds der Chemischen Industrie (Germany). Computational resources were provided in part by the Julich Supercomputing Centre. 1 Amer che...     »