A density functional study of chemical, magnetic and thermodynamic properties of small palladium clusters

Structural, chemical, magnetic and thermodynamic properties of palladium clusters Pd-n with n = 2-11 are studied using density functional methods. The average bond length, entropy, enthalpy and polarisability are observed to increase as the cluster grows in size. The binding energy per atom also increases with cluster size. Stability function and atom addition energy change predict that Pd-4, Pd-6 and Pd-9 are relatively more stable than their neighbouring clusters. Electron affinity, electronegativity and electrophilicity values suggest that larger clusters have stronger tendency to accept electrons, thereby supporting the relative stability of Pd-4 and Pd-6. Chemical hardness is also seen to decrease with cluster size, which suggests that large clusters are more prone to changes in their electronic structure. The magnetic properties of these clusters are reported.