相关论文: Engineering graphene by oxidation: a first princip…

The configuration of graphene (GE) sheet conforming to the spherical surface substrate is studied through theoretical model and molecular simulations. Two basic configurations are observed: fully conformation and wrinkling. The final…

We investigate the impact of strained nanobubbles on the conductance characteristics of graphene nanoribbons using a combined molecular dynamics - tight-binding simulation scheme. We describe in detail how the conductance, density of…

The penetration of atomic hydrogen through defect-free graphene was generally predicted to have a barrier of at least several eV, which is much higher than the 1 eV barrier measured for hydrogen-gas permeation through pristine graphene…

Electronic transport properties of monolayer graphene with extreme physical bending up to 90o angle are studied using ab Initio first-principle calculations. The importance of key structural parameters including step height, curvature…

We report angle-resolved electron transmission measurements through freestanding graphene sheets in the energy range of 18 to 30 eV above the Fermi level. The measurements are carried out in a low-energy electron point source microscope,…

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…

A two-dimensional layer of oxide reveals itself as a essential element to drive the photocatalytic activity in a nanostructured hybrid material, which combines high-quality epitaxial graphene and titanium dioxide nanoparticles. In…

Graphene is locally two-dimensional but not flat. Nanoscale ripples appear in suspended samples and rolling-up often occurs when boundaries are not fixed. We address this variety of graphene geometries by classifying all ground-state…

Bilayer graphene nanoribbon with zigzag edge is investigated with the tight binding model. Two stacking structures, alpha and beta, are considered. The band splitting is seen in the alpha structure, while the splitting in the wave number…

We investigate gated multilayer graphene with stacking order change along the armchair direction. We consider some layers cracked to release shear strain at the stacking domain wall. The energy cones of graphene overlap along the…

The method of molecular dynamics and molecular mechanics has been used to numerically simulate the formation of wrinkle systems during compression of a graphene sheet lying on a flat solid substrate. It is shown that under uniaxial…

We present a density functional theory study of low density bromination of graphene and graphite, finding significantly different behaviour in these two materials. On graphene we find a new Br2 form where the molecule sits perpendicular to…

We show that a dilute ensemble of epoxy-bonded adatoms on graphene has a tendency to form a spatially correlated state accompanied by a gap in graphene's electron spectrum. This effect emerges from the electron-mediated interaction between…

Graphene, being one-atom thick, is extremely sensitive to the presence of adsorbed atoms and molecules and, more generally, to defects such as vacancies, holes and/or substitutional dopants. This property, apart from being directly usable…

The effects of the electron-electron interactions in a graphene layer are investigated. It is shown that short range couplings are irrelevant, and scale towards zero at low energies, due to the vanishing of density of states at the Fermi…

Zigzag edges of graphene nanostructures host localized electronic states that are predicted to be spin-polarized. However, these edge states are highly susceptible to edge roughness and interaction with a supporting substrate, complicating…

Graphene on a substrate has been shown to exhibit a transition, depending on the substrate material, from a zero-gap semiconductor state to a semimetallic state. The ground-state energy of the electron (hole) gas has been calculated within…

Non-covalent functionalization via physisorption of organic molecules provides a scalable approach for modifying the electronic structure of graphene while preserving its excellent carrier mobilities. Here we investigated the physisorption…

The electronic properties of a graphene sheet with attached hydrogen atoms is studied using a modified Falicov-Kimball model on the honeycomb lattice. It is shown that in the ground state this system separates into two phases: fully…

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…