Electronic properties of metal clusters

Publisher Website
Google Scholar
Abstract
Extended Hückel calculations are reported for clusters of Pd, Ag, Cu, Au, Pd−Ag, and Ni−Cu containing up to 55 atoms. Electronic properties important in catalysis are calculated and include the width and position of conduction−band states. Silver particles have a conduction band that shows increasing spread with increasing size. It is 5 eV wide at 55 atoms and the d states are 5 eV below the Fermi level. Palladium clusters have a high density of d states at the Fermi level, which is −7.9 eV for Pd19. Fewer d holes are present on surface than interior Pd atoms in Pd19. Clusters of Cu/Ni and Ag/Pd show d holes on the Group VIII metal atom for compositions up to and greater than 60% Ib metal, in contrast to the rigid band model prediction.