Structures and magnetic properties of Fe and Ni monoatomic chains encapsulated by Au nanotube

Structures and magnetic properties of transition metal (TM) Fe or Ni monoatomic chains (MACs) encapsulated by Au (5, 5) nanotube (Fe@Au and Ni@Au) are 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 MAC, indicating that this system may be viewed as a new candidate in electromagnetic devices.