Related papers: Novel First-Principles Insights into Graphene Fluo…
Patterned graphene shows substantial potential for applications in future molecular-scale integrated electronics. Environmental effects are a critical issue in a single layer material where every atom is on the surface. Especially…
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…
Hydrazine stands out as the most generally used chemical-reducing agent for reducing graphene oxide. Despite numerous experimental and theoretical investigations into the reduction reaction, the reduction mechanism remains unclear. In this…
We have investigated ozone adsorption on graphene using the ab initio density functional theory method. Ozone molecules adsorb on graphene basal plane with binding energy of 0.25 eV, and the physisorbed molecule can chemically react with…
We demonstrate that graphene coating can provide an efficient protection from oxidation by posing a high energy barrier to the path of oxygen atom, which could have penetrated from the top of graphene to the reactive surface underneath.…
The extreme sensitivity of 2D materials to defects and nanostructure requires precise imaging techniques to verify presence of desirable and absence of undesirable features in the atomic geometry. Helium-ion beams have emerged as a…
Graphene based sheets have stimulated great interest due to their superior mechanical, electrical and thermal properties. A general visualization method that allows quick observation of these single atomic layers would be highly desirable…
Based on density functional calculations, optimized structures of graphite oxide are found for various coverage by oxygen and hydroxyl groups, as well as their ratio corresponding to the minimum of total energy. The model proposed describes…
The structural and electronic properties of oxidized graphene are investigated on the basis of the genetic algorithm and density functional theory calculations. We find two new low energy semiconducting phases of the fully oxidized graphene…
Diffusion and drift of a graphene flake on a graphite surface are analyzed. A potential energy relief of the graphene flake is computed using ab initio and empirical calculations. Based on the analysis of this relief, different mechanisms…
Two processes have been proposed to fabricate graphene/NiFe alloy interfaces for tunneling magnetoresistance devices. One is the transfer of graphene and the other is the evaporation of alloys onto graphene. The formation energy of a NiFe…
We use molecular dynamics simulation to study the exfoliation of graphene and fluorographene in molecular and ionic liquids, by performing computer experiments in which one layer of the 2D nanomaterial is peeled from a stack, in vacuum and…
Fluorescence studies of natural photosynthetic complexes on a graphene layer demonstrate pronounced influence of the excitation wavelength on the energy transfer efficiency to graphene. Ultraviolet light yields much faster decay of…
Graphene is an attractive material for microelectronics applications, given such favourable electrical characteristics as high mobility, high operating frequency, and good stability. If graphene is to be implemented in electronic devices on…
The interaction between protons and graphene is attracting a large interest due to recent experiments showing that these charged species permeate through the 2D material following a low barrier (~ 0.8 eV) activated process. A possible…
The adsorption and diffusion of F2 molecules on pristine graphene have been studied using first-principles calculations. For the diffusion of F2 from molecular state in gas phase to the dissociative adsorption state on graphene surface, a…
Recent studies on graphene hydrogenation processes showed that hydrogenation occurs via island growing domains, however how the substrate can affect the hydrogenation dynamics and/or pattern formation has not been yet properly investigated.…
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 melting of fluorographene is very unusual and depends strongly on the degree of fluorination. For temperatures below 1000 K, fully fluorinated graphene (FFG) is thermo-mechanically more stable than graphene but at T$_m\approx$2800 K FFG…
Different stoichiometric configurations of graphane and graphene fluoride are investigated within density functional theory. Their structural and electronic properties are compared, and we indicate the similarities and differences among the…