On the Electronic Structure of Organometallic Palladium Clusters of Medium and Large Size: A Theoretical Study

Based on density functional calculations on model systems, the electronic structure of medium and large ligated palladium clusters is discussed herein. Among all the studied clusters, the electronic structure of Pd30(CO)26(PR3)10, Pd69(CO36)(PR3)18 and Pd145(CO)56(PR3)30 clusters is analyzed in details. It is shown that the evolution of the band gap can be correlated to the average Pd-Pd bond length rather than n, the nuclearity of the cluster.