Related papers: Graphene to Graphane: A Theoretical Study

Graphene is a 2D material with appealing electronic and optoelectronic properties. It is a zero-bandgap material with valence and conduction bands meeting in a single point (Dirac point) in the momentum space. Its conductivity can be…

Graphene is a promising material for the development of applications in nanoelectronic devices, but the lack of a band gap necessitates the search for ways to tune its electronic properties. In addition to doping, defects, and nanoribbons,…

Using systematic evolutionary structure searching we propose a new carbon allotrope, phagraphene, standing for penta-hexa-hepta-graphene, because the structure is composed of 5-6-7 carbon rings. This two-dimensional (2D) carbon structure is…

The contact strength, adhesion and friction, between graphene and an incommensurate crystalline substrate such as {\it h}-BN depends on their relative alignment angle $\theta$. The well established Novaco-McTague (NM) theory predicts for a…

Graphene is a recently discovered carbon based material with unique physical properties. This is a monolayer of graphite, and the two-dimensional electrons and holes in it are described by the effective Dirac equation with a vanishing…

Graphene is a truly two-dimensional atomic crystal with exceptional electronic and mechanical properties. Whereas conventional bulk and thin-film materials have been studied extensively, the key mechanical properties of graphene, such as…

We study the pinning of a two-dimensional membrane to a patterned substrate within elastic theory both in the bending rigidity and in the strain dominated regimes. We find that both the in-plane strains and the bending rigidity can lead to…

Theoretical progress in graphene physics has largely relied on the application of a simple nearest-neighbor tight-binding model capable of predicting many of the electronic properties of this material. However, important features that…

Direct, tunable coupling between individually assembled graphene layers is a next step towards designer two-dimensional (2D) crystal systems, with relevance for fundamental studies and technological applications. Here we describe the…

Graphene epoxide, with oxygen atoms lining up on pristine graphene sheets, is investigated theoretically in this Letter. Two distinct phases: metastable clamped and unzipped structures are unveiled in consistence with experiments. In the…

First-principles calculation has been performed to investigate the stability and electronic properties of double-layer graphene heterostructure (DLGH). In this system, two graphene layers are separated by hexagonal boron-nitride (h-BN)…

Experiments [1] have shown that auto-kirigami structures can grow on the surface of graphene because the graphene-graphene adhesion energy is greater than the graphene-substrate interaction. In this work molecular dynamics (MD) simulations…

We demonstrate insights into the three-dimensional structure of defects in graphene, in particular grain boundaries, obtained via a new approach from two transmission electron microscopy images recorded at different angles. The structure is…

$\gamma$-Graphyne is the most symmetric sp2/sp1 allotrope of carbon, which can be viewed as graphene uniformly expanded through insertion of two-carbon acetylenic units between all the aromatic rings. To date, synthesis of bulk…

Graphynes are 2D porous structures deriving from graphene featuring triangular and regularly distributed subnanometer pores, which may be exploited to host small gaseous species. First principles adsorption energies of molecular hydrogen…

Using first-principles calculations within density functional theory we demonstrate that the adsorption of single oxygen atom results in significant electron transfer from graphene to oxygen. This strongly disturbs the charge landscape of…

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, 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…

An exciting development in the field of correlated systems is the possibility of realizing two-dimensional (2D) phases of quantum matter. For a systems of bosons, an example of strong correlations manifesting themselves in a 2D environment…

We study the electronic structure of diluted F atoms chemisorbed on graphene using density functional theory calculations. We show that the nature of the chemical bonding of a F atom adsorbed on top of a C atom in graphene strongly depends…