相关论文: Enhancement of chemical activity in corrugated gra…

Graphite is one of the most chemically inert materials. Its elementary constituent, monolayer graphene, is generally expected to inherit most of the parent material's properties including chemical inertness. Here we show that, unlike…

The electronic energy gap and total dipole moment of chemically functionalized hexagonal and triangular graphene quantum dots are investigated by the density functional theory. It has been found that the energy gap can be efficiently tuned…

We determine the band structure of graphene under strain using density functional calculations. The ab-initio band strucure is then used to extract the best fit to the tight-binding hopping parameters used in a recent microscopic model of…

Experiments are finally revealing intricate facts about graphene which go beyond the ideal picture of relativistic Dirac fermions in pristine two dimensional (2D) space, two years after its first isolation. While observations of rippling…

We consider the optical properties of finite systems composed of a series of graphene sheets separated by thin dielectric layers. Because these systems respond as conductors to electric fields in the plane of the graphene sheets and as…

We study the effects of quenched height fluctuations (ripples) in graphene on the density of states (DOS). We show that at strong ripple disorder a divergence in the DOS can lead to an ordered ground state. We also discuss the formation of…

Graphene on a dielectric substrate exhibits spatial doping inhomogeneities, forming electron-hole puddles. Understanding and controlling the latter is of crucial importance for unraveling many of graphene's fundamental properties at the…

The saw-tooth scaling investigations of work functions (WF) in hydrogenated graphene are theoretically performed by density functional theory. The positions of hydrogen atoms and the H/C ratios affect WF. With the comparison of different…

The reflectance of graphene is investigated in the framework of the Dirac model with account of its realistic properties, such as nonzero chemical potential and band gap, at any temperature. For this purpose, the exact reflection…

Well-known effect of mechanical stiffness degradation under the influence of point defects in macroscopic solids can be controversially reversed in the case of low-dimensional materials. Using atomistic simulation, we showed here that a…

Using the tight-binding model with long-range Coulomb interactions between electrons, we study some of the electronic properties of graphene. The Coulomb interactions are treated with the renormalized-ring-diagram approximation. By…

We study transmission in a system consisting of a curved graphene surface as an arc (ripple) of circle connected to two flat graphene sheets on the left and right sides. We introduce a mass term in the curved part and study the effect of a…

A new mechanism that induces charge density variations in corrugated graphene is proposed. Here it is shown how the interplay between lattice deformations and exchange interactions can induce charge separation, i.e., puddles of electrons…

The folding of paper, hide, and woven fabric has been used for millennia to achieve enhanced articulation, curvature, and visual appeal for intrinsically flat, two-dimensional materials. For graphene, an ideal two-dimensional material,…

A new model for graphene, epitaxially grown on silicon carbide is proposed. Density functional theory modelling of epitaxial graphene functionalization by hydrogen, fluorine and phenyl groups has been performed with hydrogen and fluorine…

In crystal growth, surfactants are additive molecules used in dilute amount or as dense, permeable layers to control surface morphologies. Here, we investigate the properties of a strikingly different surfactant: a two-dimensional and…

Thermal fluctuations of single layer hydrogenated graphene (graphane) are investigated using large scale atomistic simulations. By analyzing the mean square value of the height fluctuations $<h^2>$ and the height-height correlation function…

Two-dimensional materials and their mechanical properties are known to be profoundly affected by rippling deformations. However, although ripples are fairly well understood, less is known about their origin and controlled modification.…

We present a structural analysis of the graphene/Ru(0001) system obtained by surface x-ray diffraction. The data were fit using Fourier-series expanded displacement fields from an ideal bulk structure, plus the application of symmetry…

By means of numerical simulation we confirm that in graphene with point defects a quasigap opens in the vicinity of the resonance state with increasing impurity concentration. We prove that states inside this quasigap cannot longer be…