摘要
本文用多重散射波x_a方法计算了含氧小镍原子簇的电子结构。给出了本征能谱、态密度及Hellmann-Feynman力,也指出了杂质氧对电子结构的影响及相关物理效果。
The electronic structure of small nickel cluster containing impurity oxygen was calculated by using of the SCF-Xa-SW method. Energy spectrum, density of states and Hellmann-Feynman force have been obtained. The influence of the impurity oxygen on the electronic structure of the cluster and the relevant physical effects are indicated.
出处
《北京大学学报（自然科学版）》
CAS
CSCD
北大核心
1991年第2期146-156,共11页
Acta Scientiarum Naturalium Universitatis Pekinensis
基金
国家自然科学基金
冶金部教育司
关键词
含氧镍原子簇
电子结构
软磁合金
Small nickel cluster containing impurity oxygen
Energy spectrum
Density of states
Hellmann-Feynman force
Xα method
