• Corpus ID: 202539029

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

@article{Guan2019FirstprinciplesSO,
title={First-principles study of 3d transition metal atom adsorption onto graphene: the role of the extended line defect},
author={Zhaoyong Guan and Shuang Ni and Shuanglin Hu},
journal={arXiv: Computational Physics},
year={2019}
}
• Published 8 September 2019
• Physics, Materials Science
• arXiv: Computational Physics
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…

## References

SHOWING 1-10 OF 76 REFERENCES

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

• Physics
• 2014
A type of extended line defect (ELD) with two pentagons plus an octagon as the basic unit is currently an experimentally available topological defect in the graphene lattice, which brings about some

### Half-metal behaviour mediated by self-doping of topological line defect combining with adsorption of 3d transition-metal atomic chains in graphene

• Materials Science
• 2014
We present a systematic study of 3d transition-metal (TM) atomic chains adsorbed on a line defect consisting of octagonal and pentagonal carbon rings embedded in a perfect graphene sheet. The results

### First-principles study of line-defect-embedded zigzag graphene nanoribbons: electronic and magnetic properties.

• Materials Science, Physics
Physical chemistry chemical physics : PCCP
• 2016
The findings reveal the possibility of building metal-free electronic/spintronic devices with magnetic/half-metallic graphene nanoribbons and confirm the structural and magnetic stability at room temperature by first-principles molecular dynamics simulations.

• Physics, Materials Science
Journal of physics. Condensed matter : an Institute of Physics journal
• 2008
It is found that the center of the hexagonal ring formed by carbon from graphene is the most stable site for Mn, Fe, Co to stay after optimization, and the spin polarization P is found to be 100%.

### Electronic and Magnetic Engineering in Zigzag Graphene Nanoribbons Having a Topological Line Defect at Different Positions with or without Strain

• Materials Science, Physics
• 2013
Using first-principles calculations, we perform a comprehensive study of the locations of a topological line defect (a line defect consisting of alternating pairs of pentagons and octagons or 585 LD)

### DFT Studies on the Interaction of Defective Graphene-Supported Fe and Al Nanoparticles

• Materials Science
• 2011
The structural, electronic, and magnetic properties of Fe13 and Al13 nanoparticles adsorbed on monovacancy defective graphene have been determined using density functional theory with the generalized

### ELECTRONIC AND MAGNETIC PROPERTIES OF 3D TRANSITION-METAL ATOM ADSORBED GRAPHENE AND GRAPHENE NANORIBBONS

• Physics, Materials Science
• 2008
In this paper, we theoretically studied the electronic and magnetic properties of graphene and graphene nanoribbons functionalized by 3d transition-metal TM atoms. The binding energies and electronic

Geometries, electronic structures, and magnetic properties of transition metal $M$ adatom and dimer adsorbed graphene have been studied ($M=\text{Fe}$, Co, Ni, and Cu). With adatom adsorption, we