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

页码：27 / 33

页数：7

共 50 条

[31] First-Principle Study of Structural, Elastic, Electronic and Magnetic Properties of the Quaternary Heusler CoZrFeP
Souheil Belbachir
C. Abbes
M. N. Belkaid
Ahmed H. Belbachir
Journal of Superconductivity and Novel Magnetism, 2020, 33 : 2899 - 2905
[32] Segregation Effect and Its Influence on the Stability and Electronic Properties of Icosahedral CuxAg13-x (x=0-13) Clusters
Fan, Bai
Ge, Gui-Xian
Wang, Guang-Hou
Wan, Jian-guo
JOURNAL OF CLUSTER SCIENCE, 2019, 30 (01) : 77 - 82
[33] First-Principle Study of Structural, Elastic, Electronic and Magnetic Properties of the Quaternary Heusler CoZrFeP
Belbachir, Souheil
Abbes, C.
Belkaid, M. N.
Belbachir, Ahmed H.
JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM, 2020, 33 (10) : 2899 - 2905
[34] First-Principle Study of Structural, Electronic and Magnetic Properties in Pd1−xFexTe (x = 0, 0.0625, 0.125)
Chui-Qian Kong
Jin-Jin Cao
Xiao-Fan Gou
Journal of Superconductivity and Novel Magnetism, 2016, 29 : 269 - 275
[35] First-Principle Study of Structural, Electronic and Magnetic Properties in Pd1-xFexTe (x=0, 0.0625, 0.125)
Kong, Chui-Qian
Cao, Jin-Jin
Gou, Xiao-Fan
JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM, 2016, 29 (01) : 269 - 275
[36] Role of Defects on structural and electronic properties of zigzag C3N nanotubes: A first-principle study
Jalili, Seifollah
Molani, Farzad
Akhavan, Mojdeh
Schofield, Jeremy
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 2014, 56 : 48 - 54
[37] First-principle calculations on the structural and electronic properties of hard C11N4
Li, Dongxu
Shi, Jiancheng
Lai, Mengling
Li, Rongkai
Yu, Dongli
PHYSICA B-CONDENSED MATTER, 2014, 449 : 90 - 94
[38] First-principle studies of the geometries and electronic properties of CumSin(2≤m+n≤7) clusters
Liu Xia
Zhao Gao-Feng
Guo Ling-Ju
Wang Xian-Wei
Zhang Jun
Jing Qun
Luo You-Hua
CHINESE PHYSICS, 2007, 16 (11): : 3359 - 3369
[39] Structural and electronic properties of stable Aun (n=2-13) clusters: A density functional study
Deka, Ajanta
Deka, Ramesh C.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2008, 870 (1-3): : 83 - 93
[40] First-principle study of AunFe (n=1-7) clusters
Die Dong
Kuang Xiao-Yu
Guo Jian-Jun
Zheng Ben-Xia
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2009, 902 (1-3): : 54 - 58

← 1 2 3 4 5 →