Fe3C cluster confined in single-walled carbon nanotubes:: A first-principles study

被引：5
|
作者：
Yuan, Shijun [1 ,2 ]
Wang, Xueli [1 ]
Li, Pai [1 ]
Li, Fashen [2 ]
Yuan, Songliu [1 ]
机构：
[1] Huazhong Univ Sci & Technol, Dept Phys, Wuhan 430074, Peoples R China
[2] Lanzhou Univ, Minist Educ, Key Lab Magnetism & Magnet Mat, Lanzhou 730000, Peoples R China
来源：
JOURNAL OF APPLIED PHYSICS | 2008年 / 104卷 / 05期
基金：
中国博士后科学基金;
关键词：
D O I：
10.1063/1.2975193
中图分类号：
O59 [应用物理学];
学科分类号：
摘要：
First-principles calculations are performed to investigate Fe(3)C cluster confined in various single-walled carbon nanotubes (SWCNTs). We study the structures and magnetic and electronic properties of the SWCNT+Fe(3)C composites. It is found that the templating effect of a SWCNT due to strong Fe-SWCNT interaction determine the most stable configuration of Fe(3)C cluster, and 6.9 angstrom is an optimum diameter of SWCNT for combining single Fe3C cluster. The remaining C atom inside carbon nanotube remarkably reduces the Fe magnetic moment; however, the whole SWCNT +Fe(3)C system still exhibits a high spin polarization. Our results elucidate its potentiality as spintronics devices with controllable structure and properties. (c) 2008 American Institute of Physics.
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页数：5
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