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

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.

Keywords: Fe-Co alloy carbon nanotube electronic structure magnetic property

Received: 06 July 2011
Revised: 11 August 2011
Accepted manuscript online:

PACS:	73.22.-f	(Electronic structure of nanoscale materials and related systems)
	75.75.-c	(Magnetic properties of nanostructures)
	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)

Fund: 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).

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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 2011 Chin. Phys. B 20 127302

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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

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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