Structures and Electronic Properties of Pd_nPt(n=1-4)Clusters

The possible geometrical and electronic structures of the Pd_nPt (n=1-4) clusters are optimized by density functional theory (DFT) method with relativistic effective core potential (RECP) using Gaussian 98 code with the LANL2DZ basis set.The results obtained indicate that the ground state is ³Σ_u⁺ for PdPt.The ground state configuration of Pd2Pt cluster is triangle with C2v symmetry in the ³B₂ electronic state.Pd₃Pt with Cs symmetry and the ground electric state is ³A″.The present calculations for Pd₄Pt attain a pyramid ground state form with C_4v symmetry in the ³B₁ electronic state.Finally, the HOMO-LUMO gaps, IP and EA are investigated.