相关论文: Edge reconstruction induces magnetic and metallic …

In this article, we study zigzag graphene nanoribbons with edges reconstructed with Stone-Wales defects, by means of an empirical (first-neighbor) tight-binding method, with parameters determined by ab-initio calculations of very narrow…

In this paper, we have studied functionalization of 5-7 edge-reconstructed graphene nanoribbons by ab initio density functional calculations. Our studies show that hydrogenation at the reconstructed edges is favorable in contrast to the…

We perform density functional calculations on one-dimensional zigzag edge graphene nano-ribbons (ZGNRs) of different widths, with and without edge doping including semi-local exchange-correlations. Our study reveals that, although the…

The spin-polarized electronic structure and half-metallicity of zigzag graphene nanoribbons (ZGNRs) with asymmetric edge terminations are investigated by using first principles calculations. It is found that compared with symmetric…

Graphene nanoribbons are the counterpart of carbon nanotubes in graphene-based nanoelectronics. We investigate the electronic properties of chemically modified ribbons by means of density functional theory. We observe that chemical…

Vibrational properties of graphene nanoribbons are examined with density functional based tight-binding method and non-resonant bond polarization theory. We show that the recently discovered reconstructed zigzag edge can be identified from…

We present a novel comprehensive first-principles theoretical study of the electronic properties and relative stabilities of edge-oxidized zigzag graphene nanoribbons. The oxidation schemes considered include hydroxyl, carboxyl, ether, and…

We determine the stability, the geometry, the electronic and magnetic structure of hydrogen-terminated graphene-nanoribbons edges as a function of the hydrogen content of the environment by means of density functional theory.…

The energy spectrum and electronic density of states (DOS) of zigzag graphene nanoribbons with edges reconstructed with topological defects are investigated within the tight-binding method. In case of the Stone-Wales zz (57) edge the…

Zigzag graphene nanoribb ons have spin-polarized edges, anti-ferromagnetically coupled in the ground state with total spin zero. Customarily, these ribbons are made ferromagnetic by producing an imbalance between the two sublattices. Here…

Density functional theory calculations are used to investigate the electronic structures of localized states at reconstructed armchair graphene edges. We consider graphene nanoribbons with two different edge types and obtain the energy band…

We present the results of ab-initio density functional theory based calculations of the stability and reconstruction of zigzag edges in triangular graphene quantum dots. We show that, while the reconstructed pentagon-heptagon zigzag edge…

We investigated the reduction of the spin stiffness and the appearance of the spiral spin density waves when the electric field is applied on the zigzag graphene nanoribbons for the ferromagnetic and antiferromagnetic edge states. For that…

We critically discuss the stability of edge states and edge magnetism in zigzag edge graphene nanoribbons (ZGNRs). We point out that magnetic edge states might not exist in real systems, and show that there are at least three very natural…

We use density functional theory to determine the equilibrium shape of graphene flakes, through the calculation of the edge orientation dependence of the edge energy and edge stress of graphene nanoribbons. The edge energy is a nearly…

In the presence of the Hubbard interaction, graphene zigzag nanoribbons have spontaneous edge magnetism with anti-parallel configuration, whose amplitude can be tuned by a transversal electric field. As the electric field increases or…

The atomic structure of graphene edges is critical in determining the electrical, magnetic, and chemical properties of truncated graphene structures, notably nanoribbons. Unfortunately, graphene edges are typically far from ideal and suffer…

It is well-known that ferromagnetism can be realized along the zigzag graphene nanoribbon edges, but the armchair graphene nanoribbon edges (AGNEs) are nonmagnetic. Here, we achieve Heisenberg antiferromagnetic spin chains through edge…

Realizing magnetism in graphene/carbon nanostructures is a decade-long challenge. The magnetic edge state and half metallicity in zigzag graphene nanoribbons are particularly promising [Y.-W. Son, et al., Nature 444, 347 (2006)]. However,…

We demonstrate that free graphene sheet edges can curl back on themselves,reconstructing as nanotubes. This results in lower formation energies than any other non-functionalised edge structure reported to date in the literature. We…