Related papers: Hydrogenated grain boundaries in graphene
Grain boundary roughness can affect electronic and mechanical properties of two-dimensional materials. This roughness depends crucially on the growth process by which the two-dimensional material is formed. To investigate the key mechanisms…
Grain boundaries (GBs) are ubiquitous defects in crystalline materials. However, they remain less explored in block copolymer ordered phases. Here, we develop a self-consistent field theory framework to investigate GB structure and…
Chemical adsorption of atomic hydrogen on a negatively charged single layer graphene sheet has been analyzed with ab-initio Density Functional Theory calculations. We have simulated both finite clusters and infinite periodic systems to…
Chemical vapor deposition (CVD) on Cu foil is one of the most promising methods to produce graphene samples despite of introducing numerous grain boundaries into the perfect graphene lattice. A rich variety of GB structures can be realized…
The structure and stability of small hydrogen clusters adsorbed on graphene is studied by means of Density Functional Theory (DFT) calculations. Clusters containing up to six H atoms are investigated systematically -- the clusters having…
Understanding hydrogen-grain boundary (GB) interactions is critical to the analysis of hydrogen embrittlement in metals. This work presents a mesoscale fully kinetic model to investigate the effect of GB misorientation on hydrogen diffusion…
Defects in solid commonly limit mechanical performance of the material. However, recent measurements reported that the extraordinarily high strength of graphene is almost retained with the presence of grain boundaries. We clarify in this…
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…
We present a computational study on the topology, energetics and structural deformations for a large number of experimentally observed defect configurations in graphene. We find that both the number of lost hexagonal carbon rings and…
We have imaged a freestanding graphene sheet of 210 nm in diameter with 2 Angstrom resolution by combining coherent diffraction and holography with low-energy electrons. The entire sheet is reconstructed from just a single diffraction…
Optical properties of graphene are explored by using the generalized tight-binding model. The main features of spectral structures, the form, frequency, number and intensity, are greatly enriched by the complex relationship among the…
As a two-dimensional material, graphene can be naturally obtained via epitaxial growth on a suitable substrate. Growth condition optimization usually requires an atomistic level understanding of the growth mechanism. In this article, we…
Using density functional tight-binding method, we studied the effect of grain boundaries on the mechanical properties and failure behavior of phosphorene. We found that the large angle tilt boundaries with a higher density of (5|7) defect…
Using a density functional theory based electronic structure method and semi-local density approximation, we study the interplay of geometric confinement, magnetism and external electric fields on the electronic structure and the resulting…
Graphene has recently attracted a great deal of interest in both academia and industry because of its unique electronic and optical properties [1,2], as well as its chemical, thermal, and mechanical properties. The superb characteristics of…
Although defects on graphene can degrade electron transport and its ability for use as a protection layer, they can also be helpful to tailor the local properties or activate new sites for particular adsorbates. Here, carbon vacancy defects…
The atomic structure, stacking sequences and electronic structure of folded graphene nanoribbons (FGNRs) are investigated by first-principles calculations. It reveals that the common configurations of all FGNRs are racket-like structures…
It is shown that for monolayer graphene electrons are confined on a perfect two dimensional surface. The implications for the electronic properties of corrugated graphene are discussed in view of a derivation of the constrained relativistic…
Hexagonal Boron Nitride substrates have been shown to dramatically improve the electric properties of graphene. Recently, it has been observed that when the two honeycomb crystals are close to perfect alignment, strong lattice distortions…
Two-dimensional carbon, or graphene, is a semi-metal that presents unusual low-energy electronic excitations described in terms of Dirac fermions. We analyze in a self-consistent way the effects of localized (impurities or vacancies) and…