Study of structures and electronic properties of Pdn-1Pb and Pdn (n ≤ 8) clusters

Geometric and electronic properties of Pdn-1Pb and Pdn (n <= 8) clusters have been studied by using density functional theory with effective core potentials, focusing on the differences between mono- and bimetallic clusters. The average bond length of Pdn-1Pb (n <= 8) bimetallic clusters is longer than that of pure palladium clusters except for n = 2 and 3. The most stable structure of Pdn-1Pb (n <= 7) is the singlet where there is at least a Pd or Pb atom on its excited state. The energy gaps of Pd-Pb binary clusters are narrower than those of Pdn clusters, and then the chemical activity is strengthened when Pd-n clusters are doped with Pb.