Related papers: Hydrogenated grain boundaries in graphene
Adsorption of hydrogen atoms on a single graphite sheet (graphene) has been investigated by first-principles electronic structure means, employing plane-wave based, periodic density functional theory. A reasonably large 5x5 surface unit…
Adsorption of hydrogen atoms to a carbon atom vacancy in graphene is investigated by means of periodic \emph{first principles} calculations, up to the fully hydrogenated state where six H atoms chemically bind to the vacancy. Addition of a…
The properties of polycrystalline materials are often dominated by the size of their grains and by the atomic structure of their grain boundaries. These effects should be especially pronounced in 2D materials, where even a line defect can…
Chemisorption of hydrogen on graphene is studied using atomistic simulations with the second generation of reactive empirical bond order Brenner inter-atomic potential. The lowest energy adsorption sites and the most important metastable…
We demonstrate insights into the three-dimensional structure of defects in graphene, in particular grain boundaries, obtained via a new approach from two transmission electron microscopy images recorded at different angles. The structure is…
We have characterized the structure of 176 different single-layer graphene grain boundaries using $>$1000 experimental HRTEM images using a semi-automated structure processing routine. We introduce a new algorithm for generating grain…
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…
Chemical functionalization has proven to be a promising means of tailoring the unique properties of graphene. For example, hydrogenation can yield a variety of interesting effects, including a metal-insulator transition or the formation of…
We introduce a model for amorphous grain boundaries in graphene, and find that stable structures can exist along the boundary that are responsible for local density of states enhancements both at zero and finite (~0.5 eV) energies. Such…
We report on scanning tunneling microscopy and spectroscopy of grain boundaries in highly oriented pyrolytic graphite. Grain boundaries showed a periodic structure and an enhanced charge density compared to the bare graphite surface. Two…
Topological defects can affect the physical properties of graphene in unexpected ways. Harnessing their influence may lead to enhanced control of both material strength and electrical properties. Here we present a new class of topological…
Density functional calculations of electronic structure, total energy, structural distortions, and magnetism for hydrogenated single-layer, bilayer, and multi-layer graphene are performed. It is found that hydrogen-induced magnetism can…
The strong interest in graphene has motivated the scalable production of high quality graphene and graphene devices. Since large-scale graphene films synthesized to date are typically polycrystalline, it is important to characterize and…
The effect of grain boundaries and wrinkles on the electrical properties of polycrystalline graphene is pronounced. Here we investigate the stitching between grains of polycrystalline graphene, specifically, overlapping of layers at the…
Graphynes are 2D porous structures deriving from graphene featuring triangular and regularly distributed subnanometer pores, which may be exploited to host small gaseous species. First principles adsorption energies of molecular hydrogen…
We present an atomic-resolution observation and analysis of graphene constrictions and ribbons with sub-nanometer width. Graphene membranes are studied by imaging side spherical aberration-corrected transmission electron microscopy at 80…
The chapter generalizes results on influence of uniaxial strain and adsorption on the electron states and charge transport or localization in graphene with different configurations of imperfections (point defects): resonant (neutral)…
We have developed a new global optimization method for the determination of interface structure based on the differential evolution algorithm. Here, we applied this method to search for the ground state atomic structures of the grain…
The electronic structure and structural evolution of hydrogenated graphene are investigated by Raman spectroscopy with multiple excitations. The excitation energy dependent saturation effect on the ratio of integrated intensities of D and G…
First-principles DFT levels of calculations have been carried out in order to study the structural stability and electronic properties of hydrogen passivated graphene (H-graphene) clusters. Two different shaped clusters, rectangular and…