Structural, magnetic and electronic properties of FenPt13-n clusters with n=0-13: A first-principle study

被引：12
|
作者：
Du, Xiaoli [1 ]
Liu, Chuan [1 ]
Zhang, Shengli [1 ]
Wang, Peng [2 ]
Huang, Shiping [1 ]
Tian, Huiping [2 ]
机构：
[1] Beijing Univ Chem Technol, State Key Lab Organ Inorgan Composites, Beijing 100029, Peoples R China
[2] SINOPEC, Res Inst Petr Proc, Beijing 100083, Peoples R China
来源：
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS | 2014年 / 369卷
基金：
中国国家自然科学基金;
关键词：
FenPt13-n cluster; Density functional theory; Electronic structure; Magnetic property; OXYGEN REDUCTION REACTION; AUGMENTED-WAVE METHOD; FEPT NANOPARTICLES; PHASE-TRANSFORMATION; SHELL NANOPARTICLES; PERMANENT-MAGNETS; TRANSITION; NANOCRYSTALS; TIME;
D O I：
10.1016/j.jmmm.2014.05.051
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The structural, magnetic and electronic properties of FenPt13-n (n=0-13) nanoclusters are investigated using a density functional theory. It is found that the original icosahedra structure of FenPt13-n nanoclusters with n=3-8 deforms completely and exhibits the maximum Fe-Pt bonds. Furthermore, all the energetically preferable FenPt13-n (n=0-13) nanoclusters are found to be ferromagnetic coupling, and the magnetic moments of both Fe and Pt are enhanced. The large exchange splitting between the majority and the minority spin states indicates high magnetic moments based on the analysis of electronic density of states. In addition, electrons transfer from Fe to Pt atoms enhances the local atomic magnetic moments of Fe and Pt in FenPt13-n nanoclusters. (C) 2014 Elsevier B.V. All rights reserved.
引用
收藏
页码：27 / 33
页数：7
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