中文摘要：

采用密度泛函理论（density functional theory,DFT）中的广义梯度近似（generalized gradientap proximation,GGA）对MPb10（M=Ti,V,Cr,Cu,Pd）四种同分异构体的几何结构和磁性进行了计算研究.发现在四种同分异构体中,D4d结构的MPb10（M=Ti,V,Cr,Cu,Pd）具有最大的结合能和能隙,表明D4d结构为其基态几何结构,具有较高的化学稳定性.磁性计算显示：基态TiPb10团簇的磁矩为2μB,Ti原子与周围的Pb原子之间存在着弱的铁磁相互作用.基态VPb10团簇的总磁矩为1μB,V原子与周围的Pb原子之间既存在着弱的铁磁相互作用又存在弱的反铁磁相互作用.基态CuPb10团簇的磁矩为1μB,Cu原子与周围的Pb原子之间存在着弱的铁磁相互作用.基态CrPb10和PdPb10团簇的磁矩为零,体现为非磁性.由此可见,可以通过内掺不同过渡金属对Pb10团簇的化学反应活性和磁性进行调制.

英文摘要：

The geometric and magnetic properties of MPb10 （ M = Ti, V, Cr, Cu, Pd）clusters with four probable isomers have been studied using the generalized grandient approximation based on density functional theory. It was found that the D4d structures of MPb10（M = Ti, V, Cr, Cu, Pd） have the highest binding energy and largest energy gaps among the four possible isomers, indicating that the D4d structure is the ground statess of MPb10 cluster with high kinetical stability. The magnetism study shows that the ground states of TiPb10 ,VPbto and CuPb10 clusters have 2μB, 1 μB and 1 μB magnetic moments, respectively. For M = Ti and Cu, the magnetic ordering of MPb10 clusters is in a weak ferromagnetic arrangement between M and Pb atoms, while there is both weak ferromagnetic and weak antiferromagnetic arrangements between Cu and Pb atoms for the CuPb10 cluster. On the other hand, there is no magnetic moment in the CrPb10 and PdPb10 clusters. Thus, the magnetic properties of MPb10 clusters could be tuned by doping different transition metal atoms into Pb10 cage.