Abstract
Under the generalized gradient approximation, the electronic structures and magnetic properties of Fe(1−x)Cox alloy nanowires encapsulated inside zigzag (10,0) carbon nanotubes (CNTs) are investigated systematically using first-principle density functional theory calculations. For the fully relaxed Fe(1−x)Cox/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)Cox/CNT systems are exothermic, and therefore the Fe(1−x)Cox alloy nanowires can be encapsulated into semiconducting zigzag (10,0) CNTs and form stable hybrid structures. The charges are transferred from the Fe(1−x)Cox nanowires 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)Cox/CNT system are smaller than those of the corresponding freestanding Fe(1−x)Cox nanowire, and the magnetic moment of the Fe(1−x)Cox/CNT system decreases monotonously with increasing Co concentration, but the Fe(1−x)Cox/CNT systems still have a large magnetic moment, implying that they can be utilized in high-density magnetic recording devices.
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