Structural, electronic, and magnetic properties of boron nitride nanotubes filled with iron nanowires.
Under GGA, the structural, electronic, and magnetic properties of Fe(n) nanowire encapsulated in BNNTs have been investigated systematically using the first-principles PAW potential within DFT. We find that the initial shapes (quadratic-prismatic Fe wire and cylindrical (8,8) BNNT) are preserved without any visible changes and no one relative rotation is taken place after optimization for the thin nanowires encapsulated inside BNNTs, and the formation processes of such systems are exothermic due to the weaken interactions between them. The magnetic moments analyses show that no magnetization is found on the B and N atoms, but a significant enhancement of the magnetic moments is found for Fe(n) @ (8,8) systems, especially for thin nanowires encapsulated in (8,8) BNNT due to increased ratio of the surface atoms with less coordination number compared to bulk Fe, and very weak influence of outer nanotubes leading to their magnetic moments are similar to those of the freestanding nanowires. Both the total density of states (DOS) and charge density analyses show that the spin polarization and the magnetic moment of Fe(n) @ (8,8) systems come solely from the Fe(n) nanowire, implying the Fe5 @ (8,8) and Fe9 @ (8,8) systems can be applied to the circuits that demand preferential transport of electrons with a specific spin.
Zhang
Jian-Min
JM
College of Physics and Information Technology, Shaanxi Normal University, Xi'an 710062, Shaanxi, PR China.
Wang
Su-Fang
SF
Xu
Ke-Wei
KW
Ji
Vincent
V