First-principles study of ultrathin (2 \times 2) Gd nanowires encapsulated in carbon nanotubes

Details First-principles study of ultrathin (2 \times 2) Gd nanowires encapsulated in carbon nanotubes First-principles study of ultrathin (2 \times 2) Gd nanowires encapsulated in carbon nanotubes

2010-10-04

arxiv.org/abs/1010.0529v1

THE JOURNAL OF CHEMICAL PHYSICS 132, 054701 (2010)

Physics

Condensed Matter

Materials Science

18 pages, 6 figures. (JCP version: 7 pages and small figures)

Scientific paper

10.1063/1.3298693

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 \times 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.

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