Related papers: Quantifying Defects and Finite Size Effects in Gra…
Graphene clusters consisting of 24 to 150 carbon atoms and hydrogen termination at the zigzag boundary edges have been studied, as well as clusters disordered by vacancy(s). Density Function Theory and Gaussian03 software were used to…
Single-layer graphene structures and devices are commonly defined using reactive ion etching and plasma etching with O2 or Ar as the gaseous etchants. Although optical microscopy and Raman spectroscopy are widely used to determine the…
We extend the phase field crystal (PFC) framework to quantitative modeling of polycrystalline graphene. PFC modeling is a powerful multiscale method for finding the ground state configurations of large realistic samples that can be further…
Graphene - a monolayer of carbon atoms densely packed into a hexagonal lattice - has one of the strongest possible atomic bonds and can be viewed as a robust atomic-scale scaffold, to which other chemical species can be attached without…
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 have developed the first gas-grain chemical model for oxygen fractionation (also including sulphur fractionation) in dense molecular clouds, demonstrating that gas-phase chemistry generates variable oxygen fractionation levels, with a…
Chemical, mechanical, thermal and/or electronic properties of bulk or low-dimensional materials can be engineered by introducing structural defects to form novel functionalities. When using particles irradiation, these defects can be…
Two-dimensional graphene offers interesting electronic, thermal and mechanical properties that are currently explored for advanced electronics, membranes and composites. Here we synthesize and explore the biological application of…
The deformation and fracture behaviour of one-atom-thick mechanically exfoliated graphene has been studied in detail. Monolayer graphene flakes with different lengths, widths and shapes were successfully prepared by mechanical exfoliation…
The purity of graphene samples is of crucial importance for their experimental and practical use. In this regard, the detection of the defects is of direct relevance. Here, we show that structural defects in graphene samples give rise to…
We consider the scattering of light in participating media composed of sparsely and randomly distributed discrete particles. The particle size is expected to range from the scale of the wavelength to the scale several orders of magnitude…
The pristine graphene is strongly diamagnetic. However, graphene with single carbon atom defects could exhibit paramagnetism with local magnetic moments ~ 1.5 per vacancy1-6. Theoretically, both the electrons and electrons of graphene…
Graphene extraordinary strength, stiffness and lightness have generated great expectations towards its application in flexible electronics and as mechanical reinforcement agent. However, the presence of lattice defects, unavoidable in…
Grain boundaries (GBs) are ubiquitous in large-scale graphene samples, playing a crucial role in their overall performance. Due to their complexity, they are usually investigated as model structures, under the assumption of a fully relaxed…
In this work, a combined modelling approach for crack propagation in defective graphene is presented. Molecular dynamics (MD) simulations are used to obtain material parameters (Young's modulus and Poisson ratio) and to determine the energy…
The electronic and optical properties of graphene monoxide, a new type of semiconductor materials, are first theoretically studied based on density functional theory. Electronic calculations show that the band gap is 0.952 eV which indicate…
The phonon density of states (DOS) of graphene with different types of point defects (carbon isotopes, substitution atoms, vacancies) is considered. Using a solvable model which is based on the harmonic approximation and the assumption that…
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…
This paper presents a novel one-step method for the periodical nanopatterning and reduction of graphene oxide (GO). Self-organized periodic structures of reduced graphene oxide (rGO) appear on GO surfaces upon processing with a femtosecond…
With superior optical properties, high flexibility in engineering its material properties, and strong capability for large-scale on-chip integration, graphene oxide (GO) is an attractive solution for on-chip integration of two-dimensional…