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First-principles study on structural, electronic and magnetic properties of iron nanowire encapsulated in carbon nanotube



The structural, electronic, and magnetic properties of Fe nanowire encapsulated in zigzag CNTs have been investigated systematically using the first-principles PAW potential within DFT under GGA. Among the seven Fe-encapsulated C cables, only the (8,0) nanocable is formed endothermically, the other larger cables are formed exothermically. Therefore, it is expected that thicker Fe nanowires would be pulled spontaneously into larger CNTs by forces amounting to a fraction of a nanonewton. The high spin polarization and magnetic moments of the Fe-encapsulated C cables coming solely from the Fe nanowire imply the Fe-encapsulated C cables can be appropriate to various applications such as spintronics, high-density magnetic storage, and magnetically guided drug-delivery systems.

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