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.

引用

页数：5

共 29 条

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