Related papers: How Graphene Is Cut upon Oxidation?
Comprehensive first-principles calculations are performed on diverse arrangements of relevant chemical defects in fluorographene to provide accurate microscopic insights into the process of graphene fluorination. The minimum energy paths…
We propose potential geometry for fabrication of the graphite sheets with atomically smooth edges. For such sheets with Bernal stacking, the electron-electron interaction and topology should cause sufficiently high density of states…
Increasing energy demands of modern society requires deep understanding of the properties of energy storage materials as well as their performance tuning. We show that the capacitance of graphene oxide (GO) can be precisely tuned using a…
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…
The lifting, peeling and exfoliation of physisorbed ribbons (or flakes) of 2D material such as graphene off a solid surface are common and important manoeuvres in nanoscience. The feature that makes this case peculiar is the structural…
The high temperature behaviour of graphene is studied by atomistic simulations based on an accurate interatomic potential for carbon. We find that clustering of Stone-Wales defects and formation of octagons are the first steps in the…
We present a simple torsional potential for graphene to accurately describe its out-of-plane deformations. The parameters of the potential are derived through appropriate fitting with suitable DFT calculations regarding the deformation…
Graphene has attracted much attention due to its interesting properties and potential applications. Chemical exfoliation methods have been developed to make graphene recently, aimed at large-scale assembly and applications such as…
We determine the band structure of graphene under strain using density functional calculations. The ab-initio band strucure is then used to extract the best fit to the tight-binding hopping parameters used in a recent microscopic model of…
Graphene is a one-atom-thick sheet of carbon atoms arranged in a honeycomb lattice. It was first obtained by exfoliation of graphite in 2004 and has since evolved into a thriving research topic because of its attractive mechanical, thermal,…
The successful application of titanium oxide-graphene hybrids in the fields of photocatalysis, photovoltaics and photodetection strongly depends on the interfacial contact between both materials. The need to provide a good coupling between…
Graphene oxide (GO) is an important intermediate to prepare graphene and it is also a versatile material with various applications. However, despite its importance, the detailed structure of GO is still unclear. For example, previous…
Nuclear magnetic resonance (NMR) has been widely used in the graphene oxide (GO) structure study. However, the detailed relationship between its spectroscopic features and the GO structural configuration has remained elusive. Based on first…
Based on first principles density functional theory calculations we explore the energetics of the conversion of carbon mono and dioxide to methane over graphene oxide surfaces. Similar to the recently discovered hydration of various organic…
We employ molecular dynamic simulations to study the reduction process of graphene-oxide (GO) in a chemically active environment enriched with hydrogen. We examine the concentration and pressure of hydrogen gas as a function of temperature…
Transfer of graphene, grown by Chemical Vapor Deposition (CVD), to a substrate of choice, typically involves deposition of a polymeric layer (typically, poly(methyl methacrylate, PMMA or polydimethylsiloxane, PDMS). These polymers are quite…
Motivated by the recent photochlorination experiment [B. Li et al., ACS Nano 5, 5957 (2011)], we study theoretically the interaction of chlorine with graphene. In previous theoretical studies, covalent binding between chlorine and carbon…
As two fundamental problems, graph cuts and graph matching have been investigated over decades, resulting in vast literature in these two topics respectively. However the way of jointly applying and solving graph cuts and matching receives…
Graphene, the two-dimensional form of carbon presents outstanding electronic and transport properties. This gives hope for the development of applications in nanoelectronics. However, for industrial purpose, graphene has to be supported by…
Graphene has been attracting great interest because of its distinctive band structure and physical properties. Today, graphene is limited to small sizes because it is produced mostly by exfoliating graphite. We grew large-area graphene…