Low-spin and high-spin states of Ru-13 clusters

被引：9
|
作者：
Yang, JL
Deng, KM
Xiao, CY
Wang, KL
机构：
[1] UNIV SCI & TECHNOL CHINA,CTR FUNDAMENTAL PHYS,HEFEI 230026,ANHUI,PEOPLES R CHINA
[2] NANJING UNIV SCI & TECHNOL,DEPT APPL PHYS,NANJING 210014,JIANGSU,PEOPLES R CHINA
[3] CENT CHINA NORMAL UNIV,DEPT PHYS,WUHAN 430070,HUBEI,PEOPLES R CHINA
来源：
PHYSICS LETTERS A | 1996年 / 212卷 / 05期
关键词：
transition-metal cluster; electronic structure; multiple magnetic states;
D O I：
10.1016/0375-9601(96)00043-6
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
The electronic structure of 13-atom Ru clusters with three possible high-symmetry geometries is studied using the discrete-variational local-spin-density-functional method. All clusters are found to have two self-consistent magnetic solutions in their equilibrium configurations. The low-spin solutions are more energetically stable than the high-spin ones. The ground state is found to correspond to the icosahedral cluster. It has a magnetic moment of 4 mu(B), or 0.31 mu(B) per atom, in good agreement with the upper limit of experimental measurement, 0.29 mu(B) per atom.
引用
收藏
页码：253 / 257
页数：5
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