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Using the molecular dynamics method, dynamics of hydrogen bond (HB) networks emerging on the surface of a graphene sheet during its functionalization with hydroxyl groups OH are simulated. It is demonstrated that two OH groups form an…
Graphene is a purely two-dimensional material that has extremely favorable chemical sensor properties. It is known, however, that conventional nanolithographic processing typically leaves a resist residue on the graphene surface, whose…
The intercalation of an oxide barrier between graphene and its metallic substrate for chem- ical vapor deposition is a contamination-free alternative to the transfer of graphene to dielectric supports, usually needed for the realization of…
With first-principles DFT calculations, the interaction between graphene and SiO2 surface has been analyzed by constructing the different configurations based on {\alpha}-quartz and cristobalite structures. The single layer graphene can…
We use a quantum-dynamical model to investigate the optical response of graphene under low excitation power. Ultrafast carrier relaxation processes, which play an important role for understanding the optical response of graphene, are…
The advent of graphene created a revolution in materials science. Because of this there is a renewed interest in other carbon-based structures. Graphene is the ultimate (just one atom thick) membrane. It has been proposed that graphene can…
In this paper, we perform large-scale electron-correlated calculations of optoelectronic properties of rectangular graphene-like polycyclic aromatic hydrocarbon molecules. Theoretical methodology employed in this work is based upon…
The hydrogenation and deuteration of graphite with potassium intercalation compounds (GICs) as starting materials was investigated. Characterization of the reactions products (hydrogenated and deuterated graphene) was carried out by…
Chemical reactions involve the movement of charges, and this work presents a mathematical model for describing chemical reactions in electrolytes. The model is developed using an energy variational method that aligns with classical…
We demonstrate that in the presence of Coulomb interactions, electrons in graphene behave like a critical system, supporting power law correlations with interaction-dependent exponents. An asymptotic analysis shows that the origin of this…
The advent of graphene has renewed the interest in other 2D carbon-based materials. Bhattacharya and Jana have proposed a new carbon allotrope, composed of different polygonal carbon rings containing 4, 5, 6, and 10 atoms, named…
Sorbent materials, such as graphene-based systems coated with Cr, are being investigated as potential hydrogen storage materials. Graphene, a 2D material with a high surface-to-volume ratio, has been employed. A comparison is conducted…
Transition metal surfaces catalyse a broad range of thermally-activated reactions involving carbon-containing-species -- from atomic carbon to small hydrocarbons or organic molecules, and polymers. These reactions yield well-separated…
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…
In this paper we study the graphane. The Frenkel-Kontorova model on hexagonal lattice was used. We studied the case of one H atom above the C atom in the plane of graphane (we used the approximation of the hexagonal lattice in the plane).…
The understanding of atomic adsorption on graphene is of high importance for many advanced technologies. Here we present a complete database of the atomic adsorption energies for the elements of the Periodic Table up to the atomic number 86…
In this work, we present an investigation regarding how and why molecular hydrogen changes the electronic properties of graphene field effect transistors. We demonstrate that interaction with H2 leads to local doping of graphene near of the…
Minimal conductivity of a single undoped graphene layer is known to be of the order of the conductance quantum, independent of the electron velocity. We show that this universality does not survive electron-electron interaction which…
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…
Combining experiment and theory, we investigate how the naturally created heterojunction at a graphene and metallic contact is modulated via interaction with molecular hydrogen (H2). Due to electrostatic interaction, a Cr/Au electrode…