Structural and electronic properties of nanoparticle: density functional study of small palladium clusters (pdn n=1-6)

Abstract

Structure and relative stability of Pdn clusters for n=1–6 were investigated using density functional methods at the B3PW91 level of theory. The structures of the optimized Palladium clusters were investigated and the results are compared with the available experimental values. Stability of the clusters was determined from their relative energy values, binding energies, HOMO-LUMO gap and electronic properties. The binding energy per atom also increases with cluster size. The study revealed that Pd4 and Pd6 are relatively more stable than their neighboring clusters. The most stable isomer for all clusters under investigation is the triplet. The Pd4 and Pd5 showed different Pd-Pd bond lengths due to Jahn-Teller distortion. Stability function and atom addition energy change predict that Pd4, and Pd6 are relatively more stable than their neighboring clusters. Electron affinity (EA), Ionization potential (IP) and electronegativity values suggest that larger clusters have stronger tendency to accept electrons, thereby supporting the relative stability of Pd4 and Pd6. Finally, Collision diameter increases as the cluster size increases.