Related papers: Graphyne on metallic surfaces: an improved graphen…

Graphene-metal compound structure has been reported as a novel and outstanding component used in electrical and optical devices. We report on a first-principles study of graphene-cu compound structure, showing its capacity of converting…

Opening, in a controllable way, the energy gap in the electronic spectrum of graphene is necessary for many potential applications, including an efficient carbon-based transistor. We have shown that this can be achieved by chemical…

In graphene based materials, the energy storage capacity is usually improved by rich porous structures with extremely high surface area. By utilizing surface corrugations, this work shows an alternative strategy to activate graphene…

Understanding the coupling of graphene with its local environment is critical to be able to integrate it in tomorrow's electronic devices. Here we show how the presence of a metallic substrate affects the properties of an atomically…

A series of carbon allotropes with novel optoelectronic and rich topological properties is predicted by systematic first-principles calculations. These fascinating carbon allotropes can be derived by inserting acetylenic linkages…

From both fundamental and technical points of view, a precise control of the layer number of graphene samples is very important. To reach this goal, atomic scale mechanisms of multilayer graphene growth on metal surfaces should be…

Alkali metal atoms (Li, Na, K, Rb, Cs), dimers and (2$\times$2) monolayers on a graphite (0001) surface have been studied using density functional theory, pseudopotentials, and a periodic substrate. The adatoms bind at the hollow site…

We calculate the electronic structure and magnetic properties of hydrogenated graphite surfaces using van der Waals density functional theory (DFT) and model Hamiltonians. We find, as previously reported, that the interaction between…

Making devices with graphene necessarily involves making contacts with metals. We use density functional theory to study how graphene is doped by adsorption on metal substrates and find that weak bonding on Al, Ag, Cu, Au and Pt, while…

The electronic structure of the zero-gap two-dimensional graphene has a charge neutrality point exactly at the Fermi level that limits the practical application of this material. There are several ways to modify the Fermi-level-region of…

We calculate the potential energy surfaces for graphene adsorbed on Cu(111), Ni(111), and Co(0001) using density functional theory and the Random Phase Approximation (RPA). For these adsorption systems covalent and dispersive interactions…

We use a tight binding approach and density functional theory calculations to study the band structure of graphene/hexagonal boron nitride bilayer system in the most stable configuration. We show that an electric field applied in the…

Graphene modifications with oxygen or hydrogen are well known in contrast to carbon attachment to the graphene lattice. The chemical modification of graphene sheets with aromatic diazonium ions (carbon attachment) is analyzed by confocal…

Graphene is an ideal platform to study many-body effects due to its semimetallic character and the possibility to dope it over a wide range. Here we study the width of graphene's occupied $\pi$-band as a function of doping using…

Here, we present a mechanism for tailoring the photonic band structure of a quarter-wave stack without changing its physical periods by embedding conductive sheets. Graphene is utilized and studied as a realistic, two-dimensional conductive…

We analyze the influence of the charge and the degree of oxidation of the surface of graphene (Gr) on its interaction with cytosine and oligonucleotide r(C)10. This is a computational study involving DFT calculations and molecular dynamics…

We show that strong coupling between graphene and the substrate is mitigated when 0.8 monolayer of Na is adsorbed and consolidated on top graphene-on-Ni(111). Specifically, the {\pi} state is partially restored near the K-point and the…

The electronic properties of graphene decorated with Ni, Co, Cu and Zn adatoms is studied with the density functional theory approach. Within the analysis the spin-orbit interaction is taken into account. We focus on the case when the…

For carbon-based materials, in contrast to metal surfaces, the relationship between strain and reactivity is not yet established, even though there are literature reports on strained graphene. Knowledge of such relationships would be…

Effect of doping of graphene either by Boron (B), Nitrogen (N) or co-doped by B and N is studied using density functional theory. Our extensive band structure and density of states calculations indicate that upon doping by N (electron…