相关论文: Structure, Stability, Edge States and Aromaticity …

The stability of graphene nanoribbons in the presence of typical atmospheric molecules is systematically investigated by means of density functional theory. We calculate the edge formation free energy of five different edge configurations…

We determine, by means of density functional theory, the stability and the structure of graphene nanoribbon (GNR) edges in presence of molecules such as oxygen, water, ammonia, and carbon dioxide. As in the case of hydrogen-terminated…

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 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…

Carbon nanostructures with zigzag edges exhibit unique properties with exciting potential applications. Such nanostructures are generally synthesized under vacuum because their zigzag edges are unstable under ambient conditions: a barrier…

Morphology mediates the interplay between the structure and electronic transport in atomically thin nanoribbons such as graphene as the relaxation of edge stresses occurs preferentially via out-of-plane deflections. In the case of…

First principles calculations are used to establish that the electronic structure of graphene ribbons with zig-zag edges is unstable with respect to magnetic polarisation of the edge states. The magnetic interaction between edge states is…

The atomic structure, stacking sequences and electronic structure of folded graphene nanoribbons (FGNRs) are investigated by first-principles calculations. It reveals that the common configurations of all FGNRs are racket-like structures…

The edge reconstruction of zigzag graphene nanoribbons to a stable line of alternatively fused seven and five membered rings with hydrogen passivation has been studied within density functional theory with both localized and extended basis…

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…

Herein, we investigate the structural, electronic and mechanical properties of zigzag graphene nanoribbons upon the presence of stress applying Density Functional Theory within the GGA-PBE approximation. The uniaxial stress is applied along…

Using a model Hamiltonian approach including electron-electron interactions, we systematically investigate the electronic structure and magnetic properties of chiral graphene nanoribbons. We show that the presence of magnetic edge states is…

The electronic properties of graphene are influenced by both geometric confinement and strain. We study the electronic structure of in-plane bent graphene nanoribbons, systems where confinement and strain are combined. To understand its…

The deformation and disintegration of a graphene nanoribbon under external electrostatic fields are investigated by first principle quantum mechanical calculations to establish its stability range. The zigzag edges terminated by various…

We study the electronic states of narrow graphene ribbons (``nanoribbons'') with zigzag and armchair edges. The finite width of these systems breaks the spectrum into an infinite set of bands, which we demonstrate can be quantitatively…

We study edge state magnetism in graphene nanostructures using a mean field theory of the Hubbard model. We investigate how the magnetism of the zigzag edges of graphene is affected by the presence of other types of terminating edges and…

We investigate the electronic band structure of an undoped graphene armchair nanoribbon. We demonstrate that such nanoribbon always has a gap in its electronic spectrum. Indeed, even in the situations where simple single-electron…

We have performed density functional calculations as well as employed a tight-binding theory, to study the effect of passivation of zigzag graphene nanoribbons (ZGNR) by Hydrogen. We show that each edge C atom bonded with 2 H atoms open up…

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 study by density functional and large scale tight-binding transport calculations the electronic structure, magnetism and transport properties of the recently proposed graphene ribbons with edges rolled to form nanotubes. Edges with…