Related papers: Hydrogenated grain boundaries in graphene
Amorphous grain boundary complexions act as toughening features within a microstructure because they can absorb dislocations more efficiently than traditional grain boundaries. This toughening effect should be a strong function of the local…
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…
Strain induced band gap deformations of hydrogenated/fluorinated graphene and hexagonal BN sheet have been investigated using first principles density functional calculations. Within harmonic approximation, the deformation is found to be…
Single layers of carbon dubbed "graphenes", from which graphite is built, have attracted broad interest in the scientific community because of recent exciting experimental results. Graphene is interesting from a fundamental research…
We present the results of first-principles calculations of selected structural and thermodynamic properties of a set of grain boundaries (GBs) in zirconium, spanning a range of misorientation angles and boundary planes. We performed…
Edge structure of graphene has a significant influence on its electronic properties. However, control over the edge structure of graphene domains on insulating substrates is still challenging. Here we demonstrate edge control of graphene…
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 on $L1_0$-FePd(001), which has been experimentally studied in recent years, is a heterogeneous interface with a significant lattice symmetry mismatch between the honeycomb structure of graphene and tetragonal alloy surface. In this…
We delineate a general theoretical framework to determine the substrate-regulated graphene morphology through energy minimization. We then apply such a framework to study the graphene morphology on a substrate with periodic surface grooves.…
It is significant to prepare large area of high quality graphene for the study of the characteristics of graphene and the research of the nano-devices based on graphene. This paper summarizes the experiment progresses and mechanism of…
Laterally localized electronic states are identified on a single layer of graphene on ruthenium. The individual states are separated by 3 nm and comprise regions of about 90 carbon atoms. This constitutes a quantum dot array, evidenced by…
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…
We probe the local inhomogeneities of the electronic properties of graphene at the nanoscale using scanning probe microscopy techniques. First, we focus on the study of the electronic inhomogeneities caused by the graphene-substrate…
Using atomistic simulations we determine the roughness and the thermal properties of a suspended graphane sheet. As compared to graphene we found that hydrogenated graphene has: 1) a larger thermal contraction, 2) the roughness exponent at…
Using the first principles calculations, we show that mechanically tunable electronic energy gap is realizable in bilayer graphene if different homogeneous strains are applied to the two layers. It is shown that the size of energy gap can…
Electronic, transport, and spin properties of grain boundaries (GBs) are investigated in electrostatically doped graphene at finite electron densities within the Hartree and Hubbard approximations. We demonstrate that depending on the…
Graphane is a semiconductor with an energy gap, obtained from hydrogenation of the two-dimensional grapheme sheet. Together with the two-dimensional geometry, unique transport features of graphene, and possibility of doping graphane, p and…
We propose a new allotrope of graphane, named as tricycle graphane,with a 4up/2down UUUDUD hydrogenation in each hexagonal carbon ring,which is different from previously proposed allotropes with UUDUUD(boat-1) and UUUUDD (boat-2) types of…
The formation of graphen-nanotube composites addresses a few basic problems. First, both partners are good donors and acceptors of electrons, which significantly complicates the intermolecular interaction between them leading to a two-well…
Using the ab initio pseudopotential density functional method, we investigate the functionalization of halogen molecules into graphene-based nanostructures with zigzag and armchair edges. We find that halogen molecules adsorb through…