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

Abstract

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.

The structural, electronic and magnetic properties of iron nanowires with different diameters

“…Most often the transition-metal nanowires located inside carbon nanotubes have been studied. [8][9][10][11][12][13][14][15][16] A considerable body of work has been dedicated to the problem of interaction between nanowires and a crystalline substrate. 17,18 On contrary, the studies in which the nonempirical calculations of specifically free-standing transition metal nanowires have been carried out step-by-step are still rare.…”

“…1,2 The transition-metal nanowires have been intensively studied both experimentally [3][4][5][6][7] and theoretically. [8][9][10][11][12][13][14][15][16][17][18][19] In most of the theoretical studies, first the models of nanowires and their surrounding are constructed and then the first-principle calculations are carried out, usually using the density functional theory. Most often the transition-metal nanowires located inside carbon nanotubes have been studied.…”

Structural, Electronic, and Transport Properties of Gd/Eu Atomic Chains Encapsulated in Single-Walled Carbon Nanotubes

“…In the theoretical respect, density functional theory (DFT) study has been reported on transition-metal (TM) filled carbon nanotubes. − Strong spin polarization is predicted in Co, Ni, and Fe nanowires encapsulated inside single-walled carbon nanotubes (SWCNTs) as well as considerable magnetic moments. Recently, Parq et al compared the structural properties of four-atom pure Gd nanowire and Gd-carbide nanowires encapsulated in the (14,0) SWCNT, and suggested that the observed four-atom Gd chain encapsulated inside CNTs experimentally is a pure planar square Gd nanowire based on the fact that the calculated planar Gd−Gd distance in the pure Gd chain is consistent with the measured distance.…”