相关论文: Graphene to Graphane: A Theoretical Study

Carbon is one of the most intriguing elements in the Periodic Table. It forms many allotropes, some being known from ancient times (diamond and graphite) and some discovered ten to twenty years ago (fullerenes, nanotubes). Quite…

Graphene is the extreme material for molecular sensory and hydrogen storage applications because of its two-dimensional geometry and unique structure-property relationship. In this Letter, hydrogenation of graphene is discussed in the…

Graphene is a one-atom-thick sheet of carbon atoms arranged in a honeycomb lattice. It was first obtained by exfoliation of graphite in 2004 and has since evolved into a thriving research topic because of its attractive mechanical, thermal,…

Conventional three-dimensional crystal lattices are terminated by surfaces, which can demonstrate complex rebonding and rehybridisation, localised strain and dislocation formation. Two dimensional crystal lattices, of which graphene is the…

Graphene is a two-dimensional crystal consisting of a monatomic layer of carbon atoms. Electrons and holes in graphene behave as quasi-relativistic particles with zero effective mass and large (as compared to semiconductors) Fermi velocity.…

Straining graphene results in the appearance of a pseudo-magnetic field which alters its local electronic properties. Applying a pressure difference between the two sides of the membrane causes it to bend/bulge resulting in a resistance…

Understanding the phenomenon of intense photoluminescence in carbon materials such as hydrogenated graphene, graphene nanoribbons, etc. is at the forefront of investigations. In this study, six different types of hydrogenated graphene (phG)…

Graphene on silicon carbide (SiC) bears great potential for future graphene electronic applications because it is available on the wafer-scale and its properties can be custom-tailored by inserting various atoms into the graphene/SiC…

The structural and electronic properties of oxidized graphene are investigated on the basis of the genetic algorithm and density functional theory calculations. We find two new low energy semiconducting phases of the fully oxidized graphene…

A novel crystalline structure of hybrid monolayer hexagonal boron nitride (BN) and graphene is predicted by means of the first-principles calculations. This material can be derived via boron or nitrogen atoms substituted by carbon atoms…

Graphene clusters consisting of 24 to 150 carbon atoms and hydrogen termination at the zigzag boundary edges have been studied, as well as clusters disordered by vacancy(s). Density Function Theory and Gaussian03 software were used to…

Graphene research is currently one of the largest fields in condensed matter. Due to its unusual electronic spectrum with Dirac-like quasiparticles, and the fact that it is a unique example of a metallic membrane, graphene has properties…

Energetic and geometric aspects of the permeation of low-Z atoms through graphene sheets are investigated. Energy barriers and deformations are calculated via density functional theory for the permeation of H, He, Li and Be atoms at several…

Graphene/AlGaN/GaN heterostructures are proposed to investigate the drag and two-stream instability effects. In this study, graphene grown by chemical vapor deposition was transferred from copper onto the top of the standard AlGaN/GaN…

We study chemical reaction between a single hydrogen atom and a graphene, which is the elemental reaction between hydrogen and graphitic carbon materials. In the present work, classical molecular dynamics simulation is used with modified…

We present a theoretical study of the structural and electronic properties of graphene monolayer functionalized with boron and nitrogen atoms substituting carbon atoms. Our study is based on the ab initio calculations in the framework of…

Theory predicts that double layer systems realize "two-component composite fermions," which are formed when electrons capture both intra- and inter-layer vortices, to produce a wide variety of new strongly correlated liquid and crystal…

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…

There exist three conformers of hydrogenated graphene, referred to as chair-, boat-, or washboard-graphane. These systems have a perfect two-dimensional periodicity mapped onto the graphene scaffold, but they are characterized by a $sp^3$…

Graphene is a model system for the study of electrons confined to a strictly two-dimensional layer1 and a large number of electronic phenomena have been demonstrated in graphene, from the fractional2, 3 quantum Hall effect to…