Related papers: Modeling of graphite oxide
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…
Oxygen molecules are found to exhibit non-negligible reactivity with graphene under strong light irradiation in the presence of water. The reaction is triggered by the laser Raman spectroscopy measurement itself, and the D band (ca. 1340…
Transmission electron microscopy (TEM) and scanning TEM (STEM) are indispensable tools for materials characterization. However, during a typical (S)TEM experiment, the sample is subject to a number of effects that can change its atomic…
The energetics of transformation of a planar fragment of a graphite monolayer into a spherical cluster is studied. The path considered is that a flat cluster rolls up into a segment of a spherical shell. The energy landscape of the process…
We study the effects of insulating oxides in their crystalline forms on the energy band structure of monolayer and bilayer graphene using a \textit{first principles} density functional theory based electronic structure method and a local…
Natural oxidation is a common degradation mechanism of both mechanical and electronic properties for most of the new two-dimensional materials. From another perspective, controlled oxidation is an option to tune material properties,…
The reduction of graphene oxide is one of the most facile methods to fabricate a large amount of graphene and the reduction rate of graphene oxide is related with the quality of synthesized graphene for its possible application. The…
We propose an alternative analytical expression for the density of states of a clean graphene in the nearest-neighbor approximation. In contrast to the previously known expression, it can be written as a single formula valid for the whole…
Graphite oxide is an amorphous insulator. Although several models have been suggested, its structure remains controversial. To elucidate this issue, 5 samples were prepared by the Brodie process and the Staudenmaier process. The electronic…
Intrinsic layered structure of graphite is the source of ongoing and expanding search of ways of obtaining low-cost and promising graphite thin layers. We report on a novel method of obtaining and separating rubbed graphite sheets by using…
We have used scanning tunneling microscopy and spectroscopy to resolve the spatial variation of the density of states of twisted graphene layers on top of a highly oriented pyrolytic graphite substrate. Owing to the twist a moire pattern…
Graphene, due to its unique electronic structure favoring high carrier mobility, is considered a promising material for use in high-speed electronic devices in the post-silicon electronic era. For this reason, experimental research on…
Water transport through graphene-derived membranes has gained much interest recently due to its promising potential in filtration and separation applications. In this work, we explore water permeation in graphene oxide membranes using…
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…
The stability of graphene nanoribbons in the presence of typical atmospheric molecules is systematically investigated by means of density functional theory. We calculate the edge formation free energy of five different edge configurations…
Graphene is one of the most important materials in science today due to its unique and remarkable electronic, thermal and mechanical properties. However in its pristine state, graphene is a gapless semiconductor, what limits its use in…
We analyze the effect of twists on the electronic structure of configurations of infinite stacks of graphene layers. We focus on three different cases: an infinite stack where each layer is rotated with respect to the previous one by a…
We theoretically investigate ultrafast and nonlinear optical properties of graphite thin films based on first-principles time-dependent density functional theory. We first calculate electron dynamics in a unit cell of graphite under a…
In this document we explore graphene, a two-dimensional material with remarkable properties. We center our discussion around its electronic characteristics and their applications. We begin by giving a simple electronic model which will then…
We present a theoretical study of the structural and electronic properties of graphene monolayer functionalized with boron and nitrogen atoms substituting carbon atoms. Our study is based on the ab initio calculations in the framework of…