Geometrical effects on the magnetism of small Ni clusters

被引:46
|
作者
Bouarab, S
Vega, A
Lopez, MJ
Iniguez, MP
Alonso, JA
机构
[1] Departamento de Física Teórica, Universidad de Valladolid
来源
PHYSICAL REVIEW B | 1997年 / 55卷 / 19期
关键词
D O I
10.1103/PhysRevB.55.13279
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
A self-consistent tight-binding method has been used to calculate the average magnetic moments <(mu)over bar> of Ni-N clusters between N=5 and 16. The geometrical structures were taken from the results of molecular-dynamics simulations with semiempirical potentials. The agreement with experiment (minima of <(mu)over bar> at N=6 and 13, and st maximum for N= 8) is good, and the variations of the average magnetic moment an explained as a consequence of geometrical effects: low coordinated atoms have large magnetic moments. Furthermore, the deviation of the interatomic distances from a smooth behavior also influences the magnetic moments. The contribution of the sp electrons to the magnetism is found to be relevant for Ni clusters with less than ten atoms.
引用
收藏
页码:13279 / 13282
页数:4
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