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

TL;DR

This study uses density functional theory to explore the structural and magnetic properties of ultrathin Gd nanowires encapsulated in carbon nanotubes, revealing significant differences from bulk Gd and highlighting the role of Gd-CNT hybridization.

Contribution

It provides the first detailed first-principles analysis of ultrathin Gd nanowires within carbon nanotubes, emphasizing the impact of encapsulation on their properties.

Findings

Encapsulated Gd nanowires have distinct geometries from bulk Gd.

Pronounced spin-dependent electron transfer occurs in the encapsulated Gd nanowires.

Gd-CNT hybridization influences structural and electronic properties.

Abstract

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.