Density Functional Study of AgnPd and AgnPdH Clusters

Small AgnPd (n = 5) clusters and their hydrides AgnPdH (n = 5) have been studied by density functional theory calculations. For bare clusters, the structures in which the Pd atom has a maximum number of neighboring Ag atoms tend to be energetically favorable. Hydrogen prefers binding to Ag-Pd bridge site of AgnPd clusters except for Ag5Pd. The binding energy has a strong odd-even oscillation. The electron transfers are from Ag atoms to Pd in bare clusters and are from metal clusters to H in cluster hydrides. (C) 2010 Wiley Periodicals, Inc. Int J Quantum Chem 111: 2428-2435, 2011