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中国物理学会期刊

MPb10(M=Ti,V,Cr,Cu,Pd)几何结构和磁性的密度泛函计算研究

CSTR: 32037.14.aps.58.3112

Density functional calculation of the geometric and magnetic properties of MPb10(M=Ti,V,Cr,Cu,Pd) clusters

CSTR: 32037.14.aps.58.3112
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  • 采用密度泛函理论(density functional theory,DFT)中的广义梯度近似(generalized gradient approximation,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

     

    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,VPb10 and CuPb10 clusters have 2 μB, 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.

     

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