相关论文: Electrostatic forces above graphene nanoribbons an…
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…
Change of the bonding environment at the free edges of graphene monolayer leads to excess edge energy and edge force, depending on the edge morphology (zigzag or armchair). By using a reactive empirical bond-order potential and atomistic…
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…
Based on atomistic simulations, the nonlinear elastic properties of monolayer graphene nanoribbons under quasistatic uniaxial tension are predicted, emphasizing the effect of edge structures (armchair and zigzag, without and with hydrogen…
Since graphene nanoribbons are thin and flimsy, they need support. Support gives firm ground for applications, and adhesion holds ribbons flat, although not necessarily straight: ribbons with high aspect ratio are prone to bend. The effects…
The magnetoconductance of graphene nanoribbons with rough zigzag and armchair edges is studied by numerical simulations. nanoribbons with sufficiently small bulk disorder show a pronounced magnetoconductance minimum at cyclotron radii close…
We investigate the diffusive electron-transport properties of charge-doped graphene ribbons and nanoribbons with imperfect edges. We consider different regimes of edge scattering, ranging from wide graphene ribbons with (partially)…
It is shown that apart from well-known factors, like temperature, substrate, and edge reconstruction effects, also the presence of external contacts is destructive for the formation of magnetic moments at the edges of graphene nanoribbons.…
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…
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…
In this paper, we develop an analytical approach to predict the field-induced alignment of cantilevered graphene nanoribbons. This approach is validated through molecular simulations using a constitutive atomic electrostatic model. Our…
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.…
We theoretically investigate the thermoelectric properties of zigzag graphene nanoribbons in the presence of extended line defects, substrate impurities and edge roughness along the nanoribbon's length. A nearest-neighbor tight-binding…
Graphene nanoribbons present diverse electronic properties ranging from semiconducting to half-metallic, depending on their geometry, dimensions and chemical composition. Here we present a route to control these properties via externally…
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,…
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 geometric, electronic and magnetic properties of strained graphene nanoribbons were investigated using spin polarized calculations within the framework of density functional theory. Cases of compressive stress along the longer axis of a…
We unveil the nature of the structural disorder in bottom-up zigzag graphene nanoribbons along with its effect on the magnetism and electronic transport on the basis of scanning probe microscopies and first-principles calculations. We find…
We investigate the edge-state magnetism of graphene nanoribbons using projective quantum Monte Carlo simulations and a self-consistent mean-field approximation of the Hubbard model. The static magnetic correlations are found to be short…
Graphene-based nanostructures exhibit a vast range of exciting electronic properties that are absent in extended graphene. For example, quantum confinement in carbon nanotubes and armchair graphene nanoribbons (AGNRs) leads to the opening…