Electronic structure, stability and magnetic properties of small M1-4(M = Fe, Co, Ni) clusters encapsulated inside a (BN)48 cage

被引：3
作者：
Liang, Wenjuan [1 ,2 ]
Jia, Jianfeng [1 ]
Lv, Jin [1 ]
Wu, Haishun [1 ]
机构：
[1] Shanxi Normal Univ, Sch Chem & Mat Sci, Linfen 041004, Peoples R China
[2] Shanxi Datong Univ, Sch Chem & Chem Engn, Datong 037009, Peoples R China
来源：
CHEMICAL PHYSICS LETTERS | 2015年 / 622卷
基金：
中国国家自然科学基金; 芬兰科学院;
关键词：
IONIZATION ENERGIES; GEOMETRY; N=2-6;
D O I：
10.1016/j.cplett.2014.12.020
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The geometrical structure and magnetic properties of M1-4(M= Fe, Co and Ni) clusters within a (BN)(48) cage were calculated at the BPW91/LanL2DZ level. The small M1-4 clusters generally prefer an off-centered position near the hexagonal rings in the (BN)(48) cages. The (BN)(48) cages can increase the stability of these small magnetic clusters while protecting the magnetic nature of M and M-2 clusters. (C) 2014 Elsevier B.V. All rights reserved.
引用
收藏
页码：57 / 62
页数：6
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