Related papers: Fracturing graphene by chlorination: a theoretical…
Diffusion and drift of a graphene flake on a graphite surface are analyzed. A potential energy relief of the graphene flake is computed using ab initio and empirical calculations. Based on the analysis of this relief, different mechanisms…
We probe the local inhomogeneities of the electronic properties of graphene at the nanoscale using scanning probe microscopy techniques. First, we focus on the study of the electronic inhomogeneities caused by the graphene-substrate…
Graphene is an ultrathin material, which allows us to control surface phenomena by means of field-effect gating. Among various surface phenomena, photo-oxidation is known to be a facile method to largely control the electronic structure of…
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…
Enhancement of the chemical activity of graphene is evidenced by first-principles modelling of chemisorption of the hydrogen, fluorine, oxygen and hydroxyl groups on strained graphene. For the case of negative strain or compression,…
The deformation and disintegration of a graphene nanoribbon under external electrostatic fields are investigated by first principle quantum mechanical calculations to establish its stability range. The zigzag edges terminated by various…
Isolated, atomically thin conducting membranes of graphite, called graphene, have recently been the subject of intense research with the hope that practical applications in fields ranging from electronics to energy science will emerge.…
Defects change essentially not only electronic but also chemical properties of graphene being centers of its chemical activity. Their functionalization is a way to modify electronic and crystal structure of graphene which may be important…
Graphene outstanding properties created a huge interest in the condensed matter community and unprecedented fundings at the international scale in the hope of application developments. Recently, there have been several reports of incomplete…
Hot-filament process was recently employed to convert, totally or partially, few-layer graphene (FLG) with Bernal stacking into crystalline sp$^3$-C sheets at low pressure. Those materials constitute new synthetic carbon nanoforms. The…
Graphene has attracted significant interest both for exploring fundamental science and for a wide range of technological applications. Chemical vapor deposition (CVD) is currently the only working approach to grow graphene at wafer scale,…
By using first principles calculations we report a chemical doping induced gap in graphene. The structural and electronic properties of CrO$_3$ interacting with graphene layer are calculated using ab initio methods based on the density…
The configuration of graphene (GE) sheet conforming to the spherical surface substrate is studied through theoretical model and molecular simulations. Two basic configurations are observed: fully conformation and wrinkling. The final…
We study the adsorption of chlorine on the Ag(111) surface with full potential gradient corrected density functional calculations. When considering a root3 x root3 R30degree pattern, we find that the fcc hollow is the most favorable…
The contact of water with graphene is of fundamental importance and of great interest for numerous promising applications, but how graphene interacts with water remains unclear. Here we used atomic force microscopy to investigate…
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 study the stability of various kinds of graphene samples under soft X-ray irradiation. Our results show that in single layer exfoliated graphene (a closer analogue to two dimensional material), the in-plane carbon-carbon bonds are…
Graphene, the one-atom-thick sp2 hybridized carbon crystal, displays unique electronic, structural and mechanical properties, which promise a large number of interesting applications in diverse high tech fields. Many of these applications…
We performed a first principles investigation on the structural and electronic properties of group-IV (C, SiC, Si, Ge, and Sn) graphene-like sheets in flat and buckled configurations and the respective hydrogenated or fluorinated…
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…