A density functional theory study of the electronic structures and magnetic properties of Fe(1-x)Cox alloy nanowires encapsulated in (10,0) carbon nanotubes

doi:10.1088/1674-1056/20/12/127302

中国物理B ›› 2011, Vol. 20 ›› Issue (12): 127302-127302.doi: 10.1088/1674-1056/20/12/127302

A density functional theory study of the electronic structures and magnetic properties of Fe_(1-x)Co_x alloy nanowires encapsulated in (10,0) carbon nanotubes

张建民¹, 解忧²

(1)College of Physics and Information Technology, Shaanxi Normal University, Xi'an 710062, China; (2)College of Physics and Information Technology, Shaanxi Normal University, Xi'an 710062, China;College of Science, Xi'an University of Science and Technology, Xi'an 710054, China

收稿日期:2011-07-06 修回日期:2011-08-11 出版日期:2011-12-15 发布日期:2011-12-15
基金资助:
Project supported by the State Key Development for Basic Research of China (Grant No. 2010CB631002) and the National Natural Science Foundation of China (Grant No. 51071098).

A density functional theory study of the electronic structures and magnetic properties of Fe_(1-x)Co_x alloy nanowires encapsulated in (10,0) carbon nanotubes

Xie You(解忧)^a)b) and Zhang Jian-Min(张建民)^a)†

^a College of Physics and Information Technology, Shaanxi Normal University, Xi'an 710062, China; ^b College of Science, Xi'an University of Science and Technology, Xi'an 710054, China

Received:2011-07-06 Revised:2011-08-11 Online:2011-12-15 Published:2011-12-15
Supported by:
Project supported by the State Key Development for Basic Research of China (Grant No. 2010CB631002) and the National Natural Science Foundation of China (Grant No. 51071098).

摘要/Abstract

摘要： Under the generalized gradient approximation, the electronic structures and magnetic properties of Fe_(1-x)Co_x alloy nanowires encapsulated inside zigzag (10,0) carbon nanotubes (CNTs) are investigated systematically using firstprinciple density functional theory calculations. For the fully relaxed Fe_(1-x)Co_x/CNT structures, all the C atoms relax outwards, and thus the diameters of the CNTs are slightly increased. Formation energy analysis shows that the combining processes of all Fe_(1-x)Co_x/CNT systems are exothermic, and therefore the Fe_(1-x)Co_xalloy nanowires can be encapsulated into semiconducting zigzag (10,0) CNTs and form stable hybrid structures. The charges are transferred from the Fe_(1-x)Co_xnanowires to the more electronegative CNTs, and the Fe-C/Co-C bonds formed have polar covalent bond characteristics. Both the spin polarization and total magnetic moment of the Fe_(1-x)Co_x/CNT system are smaller than those of the corresponding freestanding Fe_(1-x)Co_xnanowire, and the magnetic moment of the Fe_(1-x)Co_x/CNT system decreases monotonously with increasing Co concentration, but the Fe_(1-x)Co_x/CNT systems still have a large magnetic moment, implying that they can be utilized in high-density magnetic recording devices.

关键词: Fe-Co alloy, carbon nanotube, electronic structure, magnetic property

Abstract: Under the generalized gradient approximation, the electronic structures and magnetic properties of Fe_(1-x)Co_x alloy nanowires encapsulated inside zigzag (10,0) carbon nanotubes (CNTs) are investigated systematically using firstprinciple density functional theory calculations. For the fully relaxed Fe_(1-x)Co_x/CNT structures, all the C atoms relax outwards, and thus the diameters of the CNTs are slightly increased. Formation energy analysis shows that the combining processes of all Fe_(1-x)Co_x/CNT systems are exothermic, and therefore the Fe_(1-x)Co_xalloy nanowires can be encapsulated into semiconducting zigzag (10,0) CNTs and form stable hybrid structures. The charges are transferred from the Fe_(1-x)Co_xnanowires to the more electronegative CNTs, and the Fe-C/Co-C bonds formed have polar covalent bond characteristics. Both the spin polarization and total magnetic moment of the Fe_(1-x)Co_x/CNT system are smaller than those of the corresponding freestanding Fe_(1-x)Co_xnanowire, and the magnetic moment of the Fe_(1-x)Co_x/CNT system decreases monotonously with increasing Co concentration, but the Fe_(1-x)Co_x/CNT systems still have a large magnetic moment, implying that they can be utilized in high-density magnetic recording devices.

Key words: Fe-Co alloy, carbon nanotube, electronic structure, magnetic property

中图分类号: (Electronic structure of nanoscale materials and related systems)

73.22.-f

75.75.-c (Magnetic properties of nanostructures) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)

解忧, 张建民. A density functional theory study of the electronic structures and magnetic properties of Fe_(1-x)Co_x alloy nanowires encapsulated in (10,0) carbon nanotubes[J]. 中国物理B, 2011, 20(12): 127302-127302.

Xie You(解忧) and Zhang Jian-Min(张建民) . A density functional theory study of the electronic structures and magnetic properties of Fe_(1-x)Co_x alloy nanowires encapsulated in (10,0) carbon nanotubes[J]. Chin. Phys. B, 2011, 20(12): 127302-127302.

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A density functional theory study of the electronic structures and magnetic properties of Fe_(1-x)Co_x alloy nanowires encapsulated in (10,0) carbon nanotubes

A density functional theory study of the electronic structures and magnetic properties of Fe_(1-x)Co_x alloy nanowires encapsulated in (10,0) carbon nanotubes

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