Related papers: Modeling of graphite oxide
In nanoscale, motion operation of a nano-objective is usually realized by displacement load, which put forwards high requirement for ductility of material. Since pristine graphene has low ductility, once the stretching strain exceeds its…
Materials can, in principle, be imaged at the level of individual atoms with aberration corrected transmission electron microscopy. However, such resolution can be attained only with very high electron doses. Consequently, radiation damage…
We present a detailed numerical study of the electronic properties of single-layer graphene with resonant ("hydrogen") impurities and vacancies within a framework of noninteracting tight-binding model on a honeycomb lattice. The algorithms…
Despite the recent developments in Graphene Oxide due to its importance as a host precursor of Graphene, the detailed electronic structure and its evolution during the thermal reduction remain largely unknown, hindering its potential…
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 report macroscopic sheets of highly conductive bilayer graphene with exceptionally high hole concentrations of ~ $10^{15}$ $cm^{-2}$ and unprecedented sheet resistances of 20-25 {\Omega} per square over macroscopic scales, and obtained…
Some highly ordered compounds of graphene oxide (GO), e.g., the so-called clamped and unzipped GO, are shown to have piezoelectric responses via first-principles density functional calculations. By applying an electric field perpendicular…
We have performed a first-principles density functional theory investigation of the penetration of helium atoms through a graphene monolayer with defects. The relaxation of the graphene layer caused by the incoming helium atoms does not…
Water dispersed graphene oxide sheets were used to prepare graphene-polyethylenglycol diacrylate resin composites by photopolymerization. It was found that graphene sheets undergo excellent morphological distribution within the resin…
The structure of thin terminated Bi(1 1 1) films of approximately 1 nm thickness is investigated from first principles. Our density functional theory calculations show that covalent bonds to the surface can change the orientation of the…
We evaluate the optical reflectivity for a uniaxially strained graphene single layer between a SiO2 substrate and air. A tight binding model for the band dispersion of graphene is employed. As a function of the strain modulus and direction,…
Hydrogenation of graphene on the \alpha-quartz (0001) SiO_2 substrate is studied, considering different surface terminations in order to take into account the amorphic nature of the material. Our ab initio calculations show that the…
The spatial distributions of the valence-electron density and the total energy reliefs for water (or methanol) migration on the free surface of graphene are obtained, by using the electron density functional and ab initio pseudopotential…
We study the behavior of hydrated graphite oxide (GO) at high temperatures using thermally accelerated molecular dynamics simulations based on ab initio density functional theory. Our results suggest that GO, a viable candidate for water…
The electronic structure of benzene on graphite (0001) is computed using the GW approximation for the electron self-energy. The benzene quasiparticle energy gap is predicted to be 7.2 eV on graphite, substantially reduced from its…
We study the dependence of mechanical conformations of graphene sheets located on flat substrates on the density of unilateral (one-side) attachment of hydrogen, fluorine or chlorine atoms to them. It is shown that chemically modified…
Local electrical imaging using microwave impedance microscope is performed on graphene in different modalities, yielding a rich hierarchy of the local conductivity. The low-conductivity graphite oxide and its derivatives show significant…
Using first-principles calculations within density functional theory we demonstrate that the adsorption of single oxygen atom results in significant electron transfer from graphene to oxygen. This strongly disturbs the charge landscape of…
We show that the presence of electrically insulating graphite oxide (GO) within a single wall carbon nanotube network strongly enhances electrical conductivity, whereas reduced graphite oxide, even though electrically conductive, suppresses…
Interaction with electron donor and acceptor molecules such as aniline and nitrobenzene brings about marked changes in the Raman spectrum and the electronic structure of graphene, prepared by the exfoliation of graphitic oxide.