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

作者：Xie You; Zhang Jian-Min^*

来源：Chinese Physics B, 2011, 20(12): 127302.

DOI：10.1088/1674-1056/20/12/127302

• Fe-Co alloy
• carbon nanotube
• electronic structure
• magnetic property

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.

• 出版日期2011-12
• 单位西安科技大学; 陕西师范大学