| Density functional calculations on 13-atom Pd12M （M= Sc-Ni） bimetallic clusters |
| |
| 作者姓名： | 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 |
| |
| 作者单位： | College of Science,Hohai University |
| |
| 基金项目： | Project supported by the National Natural Science Foundation of China (Grant Nos. 11104062,10947132,and 11004047);the Excellent Innovation Personal Support Plan of Hohai University,China;the Fundamental Research Funds for the Central Universities of China (Grant No. 2012B12914) |
| |
| 摘 要： | 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 Pd12M cluster.The magnetic moment of Pd12M varies from 0 to 5 μB,implying that it has a potential application in new nanomaterials with tunable magnetic properties.
|
| 关 键 词： | transition metal electronic properties magnetic properties density functional theory |
| 本文献已被 CNKI 维普 等数据库收录！ |
