密度泛函理论对ZrnPd团簇结构和性质的研究

用B3LYP/LANL2DZ方法对Zr_nPd(n =1—13)团簇的平衡几何结构、能量、频率、电子性质和磁性进行了计算.研究表明,Pd原子位于表面的异构体更为稳定,其中Zr₇Pd,Zr₁₂Pd团簇稳定性高,是幻数团簇,此外,相对于Zr_nCo与Zr_nFe团簇,Zr_nPd团簇参与化学反应的能力较弱,化学稳定性更

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

The geometries, stabilities and electronic properties of Zr_nPd (n=1—13) clusters have been systematically investigated by using density functional theory B3LYP/LANL2DZ Method. The optimized geometries of the Zr_nPd clusters have been considered, and the growth patterns of the Zr_nPd clusters have been discussed. The results show that the isomers with Pd atom on the surface of Zr_nPd 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 Zr_nPd clusters. The investigation shows that the Zr_nPd (n=7, 12) clusters have high stability and the Zr_nPd clusters are more stable in chemical stability than the respective Zr_nCo and Zr_nFe 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 Zr_nPd clusters.