Density functional study of Ag_nPd and Ag_nPdH clusters

摘要

Small Ag_nPd (n = 5) clusters and their hydrides Ag _nPdH (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 Ag_nPd clusters except for Ag_5Pd. 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.