First-principles study of ultrathin (2 x 2) Gd nanowires encapsulated in carbon nanotubes.
Using density-functional calculations, we investigate the structural and magnetic properties of ultrathin Gd and Gd-carbide nanowires (NWs) encapsulated in narrow carbon nanotubes (CNTs). The equilibrium geometry of an encapsulated (2 x 2) Gd-NW is markedly different from that of bulk Gd crystals. The charge-density analysis shows pronounced spin-dependent electron transfer in the encapsulated Gd-NW in comparison with that of Gd-carbide NWs. We conclude that Gd-CNT hybridization is primarily responsible for both the structural difference and electron transfer in the encapsulated Gd-NW.
Department of Physics and Astronomy, Center for Strongly Correlated Materials, Seoul National University, Seoul 151-747, South Korea.
Jae-Hyeon
JH
Parq
Jaejun
J
Yu
Gunn
G
Kim