Density functional calculations on 13-atom Pd12M （M= Sc-Ni） bimetallic clusters

The geometric structures, electronic and magnetic properties of the 3d transition metal doped clusters Pd12M （M = Sc-Ni） are studied using the semi~core pseudopots density functional theory. The groundstate geometric structure of the Pd12M cluster is probably of pseudoicosahedron. The Ih-Pd12M clust...

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Published in:中国物理B：英文版 2012, Vol.21 (11), p.378-382
Main Author: 唐春梅 陈声伟 朱卫华 陶成君 张爱梅 巩江峰 邹华 刘明熠 朱峰
Format: Article
Language:English
Subjects:
几何结构
原子
密度泛函理论
热力学稳定性
磁学性质
纳米材料
金属团簇
金属掺杂
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Summary:The geometric structures, electronic and magnetic properties of the 3d transition metal doped clusters Pd12M （M = Sc-Ni） are studied using the semi~core pseudopots density functional theory. The groundstate geometric structure of the Pd12M cluster is probably of pseudoicosahedron. The Ih-Pd12M cluster has the most thermodynamic stability in five different symmetric isomers. The energy gap shows that Pd12M cluster is partly metallic. Both the absolutely predominant metal bond and very weak covalent bond might exist in the Pdl2M cluster. The magnetic mo- ment of Pd12M varies from 0 to 5 μB, implying that it has a potential application in new nanomaterials with tunable magnetic properties.
ISSN:1674-1056
2058-3834