Electronic and structural features of Pd cluster on MgO 100/ 3 surface cluster

The structural characters and the electronic features of Pd3 cluster on the MgO 100.surface cluster were investigated by performing density functional calculations. The geometric features of the cluster shape of the Pd3 cluster depended on the kinds of neighboring atoms interacting with the Pd atoms. The metal–support interatomic distance was compared with experimental results and the quantitative consistency was found. The dissociation of the Pd3 cluster occurred, indicating the way of the bond breaking of metal cluster. q1998 Elsevier Science B.V. All rights reserved