密度泛函理论对Zr_nPd团簇结构和性质的研究  

Structure and properties of Zr_nPd clusters by density-functional theory

作　　者：金蓉[1] 谌晓洪[1] 

机构地区：[1]西华大学物理与化学学院,成都610039

出　　处：《物理学报》2010年第10期6955-6962,共8页Acta Physica Sinica

基　　金：西华大学人才培养基金(批准号:R0723314);四川省科技厅科技支撑计划(批准号:2009PZ0055)资助的课题~~

摘　　要：用B3LYP/LANL2DZ方法对ZrnPd(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ZrnCo与ZrnFe团簇,ZrnPd团簇参与化学反应的能力较弱,化学稳定性更好;通过将Pd原子掺杂到非磁性Zr(n≥5)团簇中,可以使原来没有磁性的团簇转变为高磁性团簇.从Mulliken布居分析结果可知,在ZrnPd(n=1—13)团簇中各原子内、原子间都存在电荷转移,Pd原子总是电子受体。The geometries,stabilities and electronic properties of ZrnPd（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 Zrn（n 5） clusters.Mulliken population analysis shows that there is a weak charge transfer from Zr atoms to Pd atom for ZrnPd clusters.

关 键 词：ZrnPd团簇 密度泛函理论 平衡几何结构 稳定性、磁性 

分 类 号：O562[理学—原子与分子物理]