Related papers: Giant edge state splitting at atomically precise z…
Armchair graphene nanoribbons with different proportions of edge oxygen atoms are investigated by using crystal orbital method based on density functional theory. All the nanoribbons are energetically favorable, although buckled edges are…
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…
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…
Mobius graphene nanoribbons have only one edge topologically. How the magnetic structures, previously associated with the two edges of zigzag-edged flat nanoribbons or cyclic nanorings, would change for their Mobius counterparts is an…
We combine experimental observations by scanning tunneling microscopy (STM) and density functional theory (DFT) to reveal the most stable edge structures of graphene on Ni(111) as well as the role of stacking-driven activation and…
Despite the enormous interest in the properties of graphene and the potential of graphene nanostructures in electronic applications, the study of quantum confined states in atomically well-defined graphene nanostructures remains an…
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…
Zigzag edges of neutral armchair-oriented Graphene Nano-Ribbons show states strongly localized at those edges. They behave as free radicals that can capture electrons during processing, increasing ribbon's stability. Thus, charging and its…
Inspired by recent progress in fabricating precisely zigzag-edged graphene nanoribbons and the observation of edge magnetism, we find that spin polarized edge modes with well-defined valley index can exist in a bulk energy gap opened by a…
The edges of graphene nanoribbons (GNRs) have attracted much interest due to their potentially strong influence on GNR electronic and magnetic properties. Here we report the ability to engineer the microscopic edge termination of high…
Electronic band structures in hydrogenated graphene are theoretically investigated by means of first-principle calculations and an effective tight-binding model. It is shown that regularly designed hydrogenation to graphene gives rise to a…
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…
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…
A \pi-electron network in nanographite systems with zigzag edges exhibits strongly localized edge states, which are expected to have peculiar properties. We study effects of electron-electron interactions on ground-state properties of the…
Zigzag nanoribbons of monolayer graphene-like two-dimensional materials host spontaneous edge magnetism at the zigzag terminations, whose configuration controls the band gap. In this article, the edge magnetism of zigzag nanoribbons of…
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…
We report the electronic properties of two-dimensional systems made of graphene nanoribbons which are patterned with ad-atoms in two separated regions. Due to the extra electronic confinement induced by the presence of the impurities, we…
The electric-field effect on the electronic and magnetic properties of triangular and hexagonal graphene quantum rings with zigzag edge termination is investigated by means of the single-band tight-binding Hamiltonian and the mean-field…
Hexagonal boron nitride is an ideal dielectric to form two-dimensional heterostructures due to the fact that it can be exfoliated to be just few atoms thick and its a very low density of defects. By placing graphene nanoribbons on high…
We study the electronic structure and transport properties of zigzag and armchair monolayer molybdenum disulfide nanoribbons using an 11-band tight-binding model that accurately reproduces the material's bulk band structure near the band…