Fe和Ni原子链封装在Au纳米管后几何结构和磁学性质的研究.doc

  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** 5 10 15 20 25 30 35 (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