Magnetism of linear Fe, Co, and Ni nanowires encapsulated in zigzag (n,0) carbon nanotubes (CNT) with n = 5 to 9: A first-principles study

摘要

We investigated the magnetic properties of linear Fe, Co, and Ni nanowires (NW) encapsulated in zigzag (n,0) (n = 5, 6, 7, 8, and 9) carbon nanotubes (CNT) using the first-principles plane wave calculation with the generalized gradient approximation. The magnetic moments per atom for transition metal atoms in the zigzag (n,0) with n = 8 and 9 were slightly smaller than those of freestanding transition metal nanowires with the same bond length, but the values were decreased abruptly for the NW in (6,0) and (5,0). These results suggest that the magnetic properties of linear NW in zigzag CNT are mainly determined by the size of CNT and also by the electronic property of surrounding CNT.