基于密度泛函理论的Pd_nZr(n=2～8)团簇的结构和性质研究  

Structures and electronic properties of Pd_nZr clusters obtained by density-functional theory

作　　者：金蓉[1] 朱俊[2] 

机构地区：[1]西华大学物理与化学学院,成都610039 [2]四川大学物理科学与技术学院,成都610064

出　　处：《原子与分子物理学报》2012年第4期618-624,共7页Journal of Atomic and Molecular Physics

基　　金：四川省教育厅重点项目((10ZA105)

摘　　要：利用密度泛函理论中的B3LYP/LanL2DZ方法对Pd_nZr(n=2～8)团簇的几何结构、稳定性、电子性质进行了研究.在优化出的结构的基础上,讨论了Pd_nZr(n=2～8)团簇的生长模式,计算了团簇基态的平均结合能,离解能,二阶能量差分以及最高占据轨道与最低空轨道之间的能隙.研究表明,较大尺度的Pd_nZr(n=2～8)团簇的基态是通过在Pd_(n-1)Zr的基础上增加一个Pd原子并与其中的Zr原子相连而形成的;在纯钯团簇中掺杂锆原子后可以提高团簇的稳定性,多数情况下可以降低团簇的化学反应活性;Pd_nZr(n=2～8)基态团簇中的电荷转移总是从Zr原子到其他Pd原子.The geometries, stabilities and electronic properties of PdnZr （n = 2–8） clusters have been systematically investigated by using B3LYP/LanL2DZ method. On the bases of optimized geometries, various energetic properties including the average binding energies, the fragmentation energies and 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 PdnZr clusters. The results show that the ground states of large-sized PdnZr clusters are generated by connecting an additional Pd atom with Zr atom of Pdn-1Zr; when doping of Zr atom in pure Pd clusters, the stability of clusters is enhanced and the chemical activation of the most of clusters is decreased; the direction of charge transfer for PdnZr cluster is from Zr to the Pd atoms.

关 键 词：密度泛函理论 有效核势 团簇 结构 电子性质 

分 类 号：O561.11[理学—原子与分子物理]