Density functional studies on structure and reactivity of Pdn clusters for n=1–13

Abstract

Structure and relative stability of Pdn clusters for n=1–13 in gas phase were investigated using density functional methods. The structures of Pd clusters were determined in terms of Pd-Pd bond length and the results are in very good agreement with experimental values. Stability of the clusters was determined from their relative energy values, binding energies and bond energies. We also calculated the reactivity of the Pd cluster using density functional based reactivity descriptor, Fukui function, which showed a decrease in reactivity with increasing cluster size.