Abstract
We investigated electronic structures of the carbon nanotube (CNT) which includes Fe atoms using the first-principles molecular dynamics. We obtained the two stable geometries in which the Fe atoms form the zigzag and straight wires, respectively. The zigzag wire, showing the ferromagnetic configuration, is more stable than the straight one in the CNT. The latter has a novel antiferromagnetic configuration, which forms an antiparallel alignment of ferromagnetic dimers.
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