相关论文: Edge effects in graphene nanostructures: I. From m…
Based on a first-principles approach, we present scaling rules for the band gaps of graphene nanoribbons (GNRs) as a function of their widths. The GNRs considered have either armchair or zigzag shaped edges on both sides with hydrogen…
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 present a systematic study of electron backscattering phenomena during conduction for graphene nanoribbons with single-vacancy scatterers and dimensions within the capabilities of modern lithographic techniques. Our analysis builds upon…
We present an analytical description of pi electrons of a finite size bilayer graphene within a framework of the tight-binding model. The bilayered structures considered here are characterized by a rectangular geometry and have a finite…
The Green functions play a big role in the calculation of the local density of states of the carbon nanostructures. We investigate their nature for the variously oriented and disclinated graphene-like surface. Next, we investigate the case…
We study the localization properties of the wavefunctions in graphene flakes with short range disorder, via the numerical calculation of the Inverse Participation Ratio($IPR$) and it scaling which provides the fractal dimension $D_{2}$. We…
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…
On the basis of tight-binding lattice model, the edge states of monolayer and bilayer graphene nanoribbons (GNRs) with different edge terminations are studied. The effects of edge-hopping modulation, spin-orbital coupling (SOC), and bias…
We discuss the role of spin-flip scattering of electrons from the magnetized edges in graphene nanoribbons. The spin-flip scattering is associated with strong fluctuations of the magnetic moments at the edge. Using the Boltzmann equation…
Graphene nanoribbon folds with single and double closed edges are studied using density functional theory methods. Van der Waals dispersive interactions are included via semi-empirical pairwise optimized potential. The geometrical phases of…
Graphene ripples possess peculiar essential properties owing to the strong chemical bonds, as an investigation using first principle calculations clearly revealed. Various charge distributions, bond lengths, energy bands, and densities of…
This paper presents electronic spectra of zigzag and armchair graphene nanoribbons calculated within the tight-binding model for pi-electrons. Zigzag and armchair nanoribbons of different edge geometries are considered, with surface…
We have performed first-principles calculations of graphene edge stresses, which display two interesting quantum manifestations absent from the classical interpretation: the armchair edge stress oscillates with a nanoribbon width, and the…
The electronic and transport properties of hybrid armchair zigzag nanostructures including U-shaped graphene nanoribbons and patterned nanopores structured graphene were studied using combination of density functional theory and…
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)…
We utilize classical molecular dynamics simulations to investigate the intrinsic loss mechanisms of monolayer graphene nanoresonators undergoing flexural oscillations. We find that spurious edge modes of vibration, which arise not due to…
We report the existence of zero energy surface states localized at zigzag edges of bilayer graphene. Working within the tight-binding approximation we derive the analytic solution for the wavefunctions of these peculiar surface states. It…
We study numerically the effects of edge and bulk disorder on the conductance of graphene nanoribbons. We compute the conductance suppression due to localization induced by edge scattering. We find that even for weak edge roughness,…
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…
We analyze the effect of twists on the electronic structure of configurations of infinite stacks of graphene layers. We focus on three different cases: an infinite stack where each layer is rotated with respect to the previous one by a…