First-principles study on structural, electronic and magnetic properties of iron nanowire encapsulated in carbon nanotube

被引：7

作者：

Wang, Su-Fang ^{[1
]}

Zhang, Yan ^{[2
]}

Chen, Li-Yong ^{[1
]}

Zhang, Jian-Min ^{[1
]}

Xu, Ke-Wei ^{[3
]}

机构：

[1] Shaanxi Normal Univ, Coll Phys & Informat Technol, Xian 710062, Shaanxi, Peoples R China

[2] Ecole Cent Paris, CNRS, UMR8580, Lab Struct Proprietes & Modelisat Solides, F-92295 Chatenay Malabry, France

[3] Xi An Jiao Tong Univ, State Key Lab Mech Behav Mat, Xian 710049, Shaanxi, Peoples R China

来源：

PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE | 2011年 / 208卷 / 01期

关键词：

binding energies; carbon nanotubes; electronic structure; first-principles calculations; iron; nanowires; INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; BORON-NITRIDE NANOTUBES; WAVE BASIS-SET; FE NANOWIRES; BN NANOTUBES; GOLD ATOMS; SINGLE; METALS; MICROTUBULES;

D O I：

10.1002/pssa.201026157

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The structural, electronic, and magnetic properties of Fe nanowire encapsulated in zigzag CNTs have been investigated systematically using the first-principles PAW potential within DFT under GGA. Among the seven Fe-encapsulated C cables, only the (8,0) nanocable is formed endothermically, the other larger cables are formed exothermically. Therefore, it is expected that thicker Fe nanowires would be pulled spontaneously into larger CNTs by forces amounting to a fraction of a nanonewton. The high spin polarization and magnetic moments of the Fe-encapsulated C cables coming solely from the Fe nanowire imply the Fe-encapsulated C cables can be appropriate to various applications such as spintronics, high-density magnetic storage, and magnetically guided drug-delivery systems. (C) 2010 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

引用

页码：97 / 103

页数：7

共 50 条

[31] First-Principles Study of Metal Impurities in Silicon Carbide: Structural, Magnetic, and Electronic Properties
Zhang, Lin
Cui, Zhen
FRONTIERS IN MATERIALS, 2022, 9
[32] First-Principles Study of Structural, Electronic and Magnetic Properties of Cr-Doped MgS
Gous, Mohammed Hadi
Meddour, Athmane
Bourouis, Chahrazed
JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM, 2016, 29 (11) : 2849 - 2857
[33] Structural, Electronic, and Magnetic Properties of the Semifluorinated Boron Nitride Bilayer: A First-Principles Study
Wang, Yanli
Ding, Yi
JOURNAL OF PHYSICAL CHEMISTRY C, 2013, 117 (06): : 3114 - 3121
[34] First-Principles Study of Structural, Electronic and Magnetic Properties of Cr-Doped MgS
Mohammed Hadi Gous
Athmane Meddour
Chahrazed Bourouis
Journal of Superconductivity and Novel Magnetism, 2016, 29 : 2849 - 2857
[35] A first-principles study of structural, electronic, magnetic, and mechanical properties in CeGaO3
Kabi, Omer
Samih, A.
El Fdil, R.
Fadil, Z.
Abu-Jafar, Mohammed S.
Farout, Mahmoud
Salmani, E.
Erum, Nazia
Kim, Seong Cheol
Raorane, Chaitany Jayprakash
Husain, Fohad Mabood
PHYSICA B-CONDENSED MATTER, 2025, 699
[36] Structural, electronic, and magnetic properties of quaternary Heusler CrZrCoZ compounds: A first-principles study*
Wei, Xiao-Ping
Cao, Tie-Yi
Sun, Xiao-Wei
Gao, Qiang
Gao, Peifeng
Gao, Zhi-Lei
Tao, Xiao-Ma
CHINESE PHYSICS B, 2020, 29 (07)
[37] First-Principles Study of Structural, Magnetic, Electronic and Elastic Properties of PuC2
Yang, Rong
Tang, Bin
Gao, Tao
Ao, Bing-Yun
COMMUNICATIONS IN THEORETICAL PHYSICS, 2016, 66 (04) : 447 - 452
[38] First-Principles Study of Water Chains Encapsulated in Single-Walled Carbon Nanotube
Wang, Lu
Zhao, Jijun
Li, Fengyu
Fang, Haiping
Lu, Jian Ping
JOURNAL OF PHYSICAL CHEMISTRY C, 2009, 113 (14): : 5368 - 5375
[39] First-principles study on structural, electronic, and magnetic properties of 3d transition metal-substituted chiral (6, 3) carbon nanotube
Gholizadeh, Ahmad
Dehbandi, Behnam
COMPUTATIONAL CONDENSED MATTER, 2022, 30
[40] First-Principles Study of Structural,Elastic and Electronic Properties of OsSi
LI Jin
CommunicationsinTheoreticalPhysics, 2009, 52 (10) : 701 - 706

← 1 2 3 4 5 →