Structure and properties of Zrn Pd clusters by density-functional theory

The geometries, stabilities and electronic properties of Zr-n Pd (n = 1-13) clusters have been systematically investigated by using density functional theory B3LYP/LANL2DZ Method. The optimized geometries of the ZrnPd clusters have been considered, and the growth patterns of the ZrnPd clusters have been discussed. The results show that the isomers with Pd atom on the surface of ZrnPd cluster are more stable. On the basis of the optimized geometries, various energetic properties including the average binding energies, the second-order difference of energies, the gaps between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), have been calculated for the most stable isomers of ZrnPd clusters. The investigation shows that the ZrnPd (n = 7, 12) clusters have high stability and the ZrnPd clusters are more stable in chemical stability than the respective ZrnCo and ZrnFe clusters. Magnetic clusters with higher magnetic moment can be acquired by doping Pd atom to Zr-n (n > 5) clusters. Mulliken population analysis shows that there is a weak charge transfer from Zr atoms to Pd atom for ZrnPd clusters.