Abstract
Structures and magnetic properties of transition metal (TM) Fe or Ni monoatomic chains (MACs) encapsulated by a Au (5, 5) nanotube (Fe@Au and Ni@Au) are investigated using the density functional theory (DFT). The calculated results show that both Fe@Au and Ni@Au prefer to adopt ferromagnetic (FM) orders as ground states. In particular, the Fe@Au keeps the magnetic properties of free-standing Fe MAC, indicating that this system may be viewed as a new candidate in electromagnetic devices.
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