Structural, electronic and magnetic properties of chiral nanotubes filled with a linear chain of iron

被引：3
|
作者：
Boutko, V. G. [1 ]
Gusev, A. A. [1 ,2 ]
Shevtsova, T. N. [1 ]
Pashkevich, Yu. G. [1 ,2 ]
机构：
[1] Natl Acad Sci Ukraine, AA Galkin Donetsk Inst Phys & Engn, UA-83114 Donetsk, Ukraine
[2] Donetsk Natl Univ, UA-83001 Donetsk, Ukraine
来源：
LOW TEMPERATURE PHYSICS | 2014年 / 40卷 / 06期
关键词：
WALLED CARBON NANOTUBES;
D O I：
10.1063/1.4883884
中图分类号：
O59 [应用物理学];
学科分类号：
摘要：
Density-functional calculations of the electronic structure of (n,n/2)/chiral carbon nanotubes filled with a linear chain of Fe atoms were conducted for the first time. It was found that upon encapsulating a chain of Fe atoms, the initially semiconducting nanotubes Fe-5@(4,2), Fe-5@(6,3) and Fe-5@(8,4) became metallic. In the case of the Fe-5@(8,4) structure, only the iron chain was conductive. All the considered nanotubes maintained large energy of the magnetic anisotropy, which is characteristic for a free linear chain of iron atoms. The magnetic moment on an iron atom was found to vary nonmonotonically with increasing the chiral index n; for the Fe-5@(6,3) nanotube, the magnetic moment reached that of a free linear chain of iron atoms. (C) 2014 AIP Publishing LLC.
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收藏
页码：542 / 546
页数：5
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