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The structures and magnetic properties of Fe and Ni atom
chains encapsulated by Au nanotube#
Han Zhidong, Li Xiuyan, Yang Zhi, Liu Ruiping, Liu Shaoding, Zhang Ying**
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(College of Physics and Optoelectronics,Taiyuan University of Technology, TaiYuan 030024)
Abstract: The structures and magnetic properties of transition metal (TM) Fe or Ni atom chains
encapsulated by Au (5, 5) nanotube (Fe@Au and Ni@Au) were investigated by using density
functional theory (DFT). The calculated results show that both Fe@Au and Ni@Au prefer to
adopt ferromagnetic (FM) orders as the ground states. Especially, the Fe@Au could keep the
magnetic properties of free-standing Fe monoatomic chains, indicating that this system may be
viewed as a new candidate in electronic devices.
Keywords: Physics of Condensed Matter; DFT; electronic and magnetic properties
0 introduce
In recent years, the transition metal nanowires, which exhibit special spin-polarized transport
and magnetic properties, have received much attention for their potential applications in high
speed and low power electronic circuits.[1-7] A critical step toward application is to stabilize the
TM nanowires without significantly changing their unique magnetic properties. One of the
promising methods is to encapsulate the TM nanowires in different nanotubes and form
TM@nanotube systems.[8-15] These TM@nanotube systems may be more stable and will exhibit
exciting properties. For example, when the TM nanowires (such as Fe and Co) were doped in C
nanotube, the hybrid Structures have substantial magnitism and the BN nanotube coated Ni atom
chain showed half-metallic behaviour.[9,10]
Au nanotubes have been synthesized in experiment recently.[16] Since Au nanotubes are
more chemically stable[17] than BN nanotubes and C nanotubes, they are expected to be more
suitable for encapsulating TM nanowires. Au nanotube could be regarded as rolling up a gold
sheet at the lattice sites of a two-dimensional (2D) triangular l
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