Related papers: Chemical functionalization of graphene with defect…
Topological defects in graphene, dislocations and grain boundaries, are still not well understood despites the considerable number of experimental observations. We introduce a general approach for constructing dislocations in graphene…
Based on first-principles calculations, electronic properties of edge-functionalized zigzag graphene nanoribbons (ZGNRs) on SiO2 substrate are presented. Metallic or semiconducting properties of ZGNRs are revealed due to various…
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…
While graphene is a semi-metal, a recently synthesized hydrogenated graphene called graphane, is an insulator. We have probed the transformation of graphene upon hydrogenation to graphane within the framework of density functional theory.…
Motivated by the state of the art method for fabricating high density periodic nanoscale defects in graphene, the structural, mechanical and electronic properties of defect-patterned graphene nanomeshes including diverse morphologies of…
Graphene nanoribbons (GNRs) are one-dimensional nanostructures predicted to display a rich variety of electronic behaviors. Depending on their structure, GNRs realize metallic and semiconducting electronic structures with band gaps that can…
The mechanical, electrical and chemical properties of chemically modified graphene (CMG) are intrinsically linked to its structure. Here we report on our study of the topographic structure of free-standing CMG using atomic force microscopy…
Theoretical calculations, based on hybrid exchange density functional theory, are used to show that in graphene a periodic array of defects generates a ferromagnetic ground state at room temperature for unexpectedly large defect…
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 demonstrate theoretically that hydrogenation and annealing applied to nanoscale carbon structures play a crucial role in determining the final shape of the system. In particular, graphene flakes characterized by the linear and…
An odd number of zigzag edges in armchair graphene nanoribbons and their mechanical properties (e.g., Young's modulus, Poisson ratio and shear modulus) have potential interest for bandgap engineering in graphene based optoelectronic…
Low-energy ion beam modification was proposed to create graphene on the top of the insulated diamond-like carbon films. In such low-temperature fabrication process the surface of the amorphous carbon could crystallize to graphene as a…
Graphene is intrinsically non-flat and corrugates randomly. Since the corrugating physics of atomically-thin graphene is strongly tied to its electronics properties, randomly corrugating morphology of graphene poses significant challenge to…
Understanding the coupling of graphene with its local environment is critical to be able to integrate it in tomorrow's electronic devices. Here we show how the presence of a metallic substrate affects the properties of an atomically…
Stone-Wales (SW) defects are favorably existed in graphenelike materials with honeycomb lattice structure and potentially employed to change the electronic properties in band engineering. In this paper, we investigate structural and…
The significant halogenation effects on the essential properties of graphene are investigated by the first-principles method. The geometric structures, electronic properties, and magnetic configurations are greatly diversified under the…
Two dimensional materials are important for electronics applications. A natural way for electronic structure engineering on two dimensional systems is on-plane chemical functionalization. Based on density functional theory, we study the…
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…
Graphene is, in principle, a promising material for consideration as component (support, active site) of electrocatalytic materials, particularly with respect to reduction of oxygen, an electrode reaction of importance to low-temperature…
We present some computational simulations of graphene-based nanoribbons with a number of half-twists varying from 0 to 4 and two types of defects obtained by removing a single carbon atom from two different sites. Optimized geometries are…