Related papers: Novel First-Principles Insights into Graphene Fluo…
Synthesis of graphene with reduced use of chemical reagents is essential for manufacturing scale-up and to control its structure and properties. In this paper, we report on a novel chemical-free mechanism of graphene exfoliation from…
Exploring novel materials with enhanced optical nonlinearities at low power levels with ultrafast response and small footprints is of great interests for information processing, communication, sensing and quantum systems. Recent progress on…
The chemical production of graphene as well as its controlled wet- chemical modification is a challenge for synthetic chemists and the characterization of reaction products requires sophisticated analytic methods. In this review we first…
In the context of graphene-based composite applications, a complete understanding of charge conduction in multilayer reduced graphene oxides (rGO) is highly desirable. However, these rGO compounds are characterized by multiple and different…
Reduced graphene oxide becomes one of the most popular materials for applications in various optical, electronic and sensor devices. Even though many methods have been already reported for reduced graphene oxide synthesis, they usually rise…
Effect of irradiation on graphene oxide by sunlight, UV light and KrF excimer laser has been investigated in detail. Both sunlight and ultraviolet light reduce graphene oxide well after prolonged irradiation, but laser irradiation produces…
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…
Using magnetization measurements, we show that point defects in graphene - fluorine adatoms and irradiation defects (vacancies) - carry magnetic moments with spin 1/2. Both types of defects lead to notable paramagnetism but no magnetic…
Practical applications of graphene require a reliable high-throughput method of graphene identification and quality control, which can be used for large-scale substrates and wafers. We have proposed and experimentally tested a fast and…
This work presents a systematic review of the feature-rich essential properties in graphene-related systems using the first-principles method. The geometric and electronic properties are greatly diversified by the number of layers, 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…
Major advances in state-of-the-art theoretical methods coupled with advances in computational architectures have opened the doorway to large-scale computations on elements across the periodic table, allowing the inclusion of fully…
Electronic decoupling of graphene from metallic and semiconducting substrates via intercalation of different species is one of the widely used approaches in studies of graphene. In the present work the modification of the electronic and…
Our first principles calculations reveal that oxidative cut of graphene is realized by forming epoxy and then carbonyl pairs. Direct forming carbonyl pair to tear graphene up from an edge position is not favorable in energy. This atomic…
Two-dimensional (2D) materials have received considerable attention as possible electrodes in Li-ion batteries (LIBs), although a deeper understanding of the Li adsorption behavior as well as broad screening of the materials space is still…
The paper presents evidence of a rather strong correlation of odd electrons in the singlet state of graphene. Due to the correlation, the chemical modification of graphene can be considered following a certain algorithmic computational…
Point Projection Microscopy (PPM) is used to image suspended graphene using low-energy electrons (100-200eV). Because of the low energies used, the graphene is neither damaged or contaminated by the electron beam. The transparency of…
We propose a mechanism by which chloromethane and dichloromethane decomposition reaction occurs on the surfaces of graphene. To this end we have performed calculations on the graphene surface with metal adsorption on the sheet on the…
We have studied two interchange layer systems, (i) free standing partly hydrogenated graphene (graphone), and (ii) graphone on the Nickel (111) surface, to assess various density functional theory based computational schemes incorporating…
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…