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
收藏
页码：97 / 103
页数：7
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