摘要
用MS－Xα方法研究了Fe8原子簇（具有D6h对称）和Fe15原子簇（具有Oh对称)的电子结构．结果表明：（1）两种原子簇中的Fe原子硬矩及其d能带中的交换壁裂性质互不相同；（2）两类原子簇中的电行分布不是均匀的，电荷倾向于从外围原子向内部原子上转移，并且被转移电子的自旋方向（正自族或负自旋)与原子簇的对称性质密切相关．
The electronic structures of cluster Fe8 with D6h symmetry and Fe15 with Oh symmetry have been studied by MS-Xα method. The results show that (1) The exchange splittings of the d-band and the magnetic moments of the Fe-atoms are different in the two clusters; (2) The charge distribution in both clusters is not uniform, showing that the electrons are transferred from peripheral atoms to inner atoms, and the spin-direction (up or down) of the electrons transferred is in accordance with the symmetric characteristics of the clusters.
出处
《金属学报》
SCIE
EI
CAS
CSCD
北大核心
1997年第8期791-796,共6页
Acta Metallurgica Sinica
基金
国家自然科学基金!59571017
国家到攀登计划
山东省科学基金
关键词
铁原子簇
电子结构
对称性
交换劈裂
磁性
iron atom cluster, electronic structure, symmetry, exchange splitting
