First-principles study of 3d transition metal atom adsorption onto graphene: the role of the extended line defect

TL;DR

This study uses first-principles calculations to explore how 3d transition metals adsorb onto graphene with a specific line defect, revealing diverse magnetic and electronic properties with potential spintronic applications.

Contribution

It provides a detailed analysis of the adsorption behavior and electronic properties of various transition metals on defected graphene, highlighting the formation of stable metal lines and their magnetic characteristics.

Findings

Transition metals spontaneously adsorb at quadrangular sites forming atomic chains.

Most stable configuration is the hollow site of the regular tangle.

Different TMs induce diverse magnetic and electronic properties, including half-metallicity and spin polarization.

Abstract

A type of line defect (LD) composed of alternate squares and octagons (4-8) as the basic unit is currently an experimentally available topological defect in graphene lattice, which brings some interesting modification to magnetic and electronic properties of graphene. The transitional metal (TM) adsorb on graphene with line-defect (4-8), and they show interesting and attractive structural, magnetic and electronic properties. For different TMs such as Fe, Co, Mn, Ni and V, the complex systems show different magnetic and electronic properties. The TM atoms can spontaneously adsorb at quadrangular sites, forming an atomic chain along LD on graphene. The most stable configuration is hollow site of regular tangle. The TMs (TM = Co, Fe, Mn, Ni, V) tend to form extended metal lines, showing ferromagnetic (FM) ground state. For Co, Fe, and V atom, the system are half-metal. The spin-{\alpha} electron is insulating, while spin-\b{eta} electron is conductive. For Mn and Ni atom, Mn-LD and Ni-LD present spin-polarized metal; For Fe atom, the Fe-LD shows semimetal with Dirac cones. For Fe and V atom, both Fe-LD and V-LD show spin-polarized half-metallic properties. And its spin-{\alpha} electron is conducting, while spin-\b{eta} electron is insulating. Different TMs adsorbing on graphene nanoribbon forming same stable configurations of metal lines, show different electronic properties. The adsorption of TMs introduces magnetism and spin-polarization. These metal lines have potential application in spintronic devices, and work as quasi-one-dimensional metallic wire, which may form building blocks for atomic-scale electrons with well-controlled contacts at atomic level.