Related papers: How Graphene is Transformed into Regular Graphane …
Experimental and theoretical results on chemical functionalization of graphene are reviewed. Using hydrogenated graphene as a model system, general principles of the chemical functionalization are formulated and discussed. It is shown that,…
As a two-dimensional material, graphene can be naturally obtained via epitaxial growth on a suitable substrate. Growth condition optimization usually requires an atomistic level understanding of the growth mechanism. In this article, we…
The quantum-mechanochemical-reaction-coordinate simulations have been performed to investigate the mechanical properties of hydrogen functionalized graphene. The simulations disclosed atomically matched peculiarities that accompany the…
Graphene has been reported with record-breaking properties which have opened up huge potential applications. Considerable amount of researches have been devoted to manipulating or modify the properties of graphene to target a more smart…
Large holes in graphene membranes were recently shown to heal, either at room temperature during a low energy STEM experiment, or by annealing at high temperatures. However, the details of the healing mechanism remain unclear. We carried…
We report the chemical reaction of single-layer graphene with hydrogen atoms, generated in situ by electron-induced dissociation of hydrogen silsesquioxane (HSQ). Hydrogenation, forming sp3 C-H functionality on the basal plane of graphene,…
The electrochemical hydrogenation of graphene induces a robust and reversible conductor-insulator transition, of strong interest in logic-and-memory applications. However, its mechanism remains unknown. Here we show that it proceeds as a…
Adsorption of hydrogen atoms to a carbon atom vacancy in graphene is investigated by means of periodic \emph{first principles} calculations, up to the fully hydrogenated state where six H atoms chemically bind to the vacancy. Addition of a…
Doped graphene sheets are pseudochiral two-dimensional Fermi liquids with abnormal electron-electron interaction physics. We address graphene's Fermi liquid properties quantitatively using a microscopic random-phase-approximation theory and…
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.…
Chemisorption of hydrogen on graphene is studied using atomistic simulations with the second generation of reactive empirical bond order Brenner inter-atomic potential. The lowest energy adsorption sites and the most important metastable…
The energy of arbitrary graphene edge is derived in analytical form. It contains a "chemical phase shift", determined by the chemical conditions at the edge. Direct atomistic computations support the universal nature of the relationship.…
Ubiquitous graphene is a stricly 2D material representing an ideal adsorbing platform due to its large specific surface area as well as its mechanical strength and resistance to both thermal and chemical stresses. However, graphene as a…
We propose a new allotrope of graphane, named as tricycle graphane,with a 4up/2down UUUDUD hydrogenation in each hexagonal carbon ring,which is different from previously proposed allotropes with UUDUUD(boat-1) and UUUUDD (boat-2) types of…
Graphene, a two-dimensional crystal made of carbon atoms, provides a new and unexpected bridge between low and high-energy physics. The field has evolved very fast and very good reviews are already available in the literature. Graphene…
In this study, we employ a multi-scale computational modeling approach, combining density functional theory (DFT) and self-consistent charge density functional tight binding (SCC-DFTB), to investigate hydrogen (H2) production and…
While graphene is a semi-metal, recently synthesized hydrogenated graphene called graphane, turns out to be an insulator. We have probed the metal insulator Transition in graphene-graphane system within the framework of density functional…
Two experimental studies reported the spontaneous formation of amorphous and crystalline structures of C60 intercalated between graphene and a substrate. They observed interesting phenomena ranging from reaction between C60 molecules under…
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…
Graphene oxide (GO) holds significant promise for electronic devices and nanocomposite materials. A number of models were proposed for GO structure, combining carboxyl, hydroxyl, carbonyl and epoxide groups at different locations. The…