A density functional theory study of structural, electronic and magnetic properties of small Pd n Ag (n = 1–8) clusters

Abstract The geometries, stabilities, electronic and magnetic properties of small Pd n Ag (n = 1–8) clusters have been estimated within the frame work of density functional theory (DFT) at B3P86/LANL2DZ level of theory. Various possible geometries have been examined in order to identify the lowest energy structures of the Pd n Ag clusters. It has been found that the lowest energy geometries of the binary clusters are in three-dimensional (3D) configurations. The stability analysis of the most stable structures has indicated that PdAg, Pd 2 Ag and Pd 3 Ag clusters are more stable and less reactive than their neighbouring clusters. A universal charge transfer from Ag atom to Pd atoms within the ground-state Pd n Ag clusters has been found. It has also been revealed that the electrons transfer internally from 5s and 4d states to 5p state in Ag atom, and from 4d state to 5s and 5p states in Pd atoms. Additionally, the Ag atom tends to lose some of its electrons to Pd atoms in the Pd n Ag cluster. The total magnetic moments of all ground-state Pd n Ag clusters are found to be equal to 1 μ B , except the Pd 7 Ag cluster which has a value of 3 μ B . The total magnetic moments of the ground-state Pd n Ag clusters have been found to be nearly located on Pd atoms only, except the PdAg cluster where the total magnetic moment is distributed on both Pd and Ag atoms. Moreover, the structural and chemical stabilities of the clusters are further corroborated from second order difference energy, fragmentation energy and chemical hardness analysis.