Related papers: Tunable negative Poisson's ratio in hydrogenated g…
We propose a tubal van der Waals heterostructure by rolling up the graphene and MoS2 atomic layers into a tubal form. We illustrate that the interlayer space for the tubal van der Waals heterostructure can be varied in a specific range,…
Density functional calculations are employed to study the molecular dissociation of hydrogen on graphene, the diffusion of chemisorbed atomic species, and the electronic properties of the resulting hydrogen on graphene system. Our results…
Graphene functionalization by hydrogen and fluorine has been proposed as a route to modulate its reactivity and electronic properties. However, until now, proposed systems present degradation and limited hydrogen adsorption capacity. In…
The viscosity of nanoparticle suspensions is always expected to increase with particle concentration. However, a growing body of experiments on suspensions of atomically thin nanomaterials such as graphene contradicts this expectation. Some…
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…
The Poisson's ratio is a fundamental mechanical property that relates the resulting lateral strain to applied axial strain. While this value can theoretically be negative, it is positive for nearly all materials, though negative values have…
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…
We handshake statistical mechanics with continuum mechanics to develop a methodology for consistent evaluation of the continuum scale properties of graphene. The scope is kept limited to elastic modulus, $E$, which has been reported to vary…
Graphene is of interest in the development of next-generation electronics due to its high electron mobility, flexibility and stability. However, graphene transistors have poor on/off current ratios because of the absence of a bandgap. One…
We present first-principles calculations of elastic properties of multilayered two-dimensional crystals such as graphene, h-BN and 2H-MoS2 which shows that their Poisson's ratios along out-of-plane direction are negative, near zero and…
Recently graphene was introduced with tunable ripple texturing, a nanofabric enabled by graphene's remarkable elastic properties. However, one can further envision sandwiching the ripples, thus constructing composite nanomaterial, graphene…
We report the hydrogenation of single and bilayer graphene by an argon-hydrogen plasma produced in a reactive ion etching (RIE) system. Electronic transport measurements in combination with Raman spectroscopy are used to link the electric…
Graphene is expected to be rather insensitive to ionizing particle radiation. We demonstrate that single layers of exfoliated graphene sustain significant damage from irradiation with slow highly charged ions. We have investigated the ion…
We employ molecular dynamic simulations to study the reduction process of graphene-oxide (GO) in a chemically active environment enriched with hydrogen. We examine the concentration and pressure of hydrogen gas as a function of temperature…
There exist three conformers of hydrogenated graphene, referred to as chair-, boat-, or washboard-graphane. These systems have a perfect two-dimensional periodicity mapped onto the graphene scaffold, but they are characterized by a $sp^3$…
The thermal and mechanical stability of graphene is important for many potential applications in nanotechnology. We calculate the temperature dependence of lattice parameter, elastic properties and heat capacity by means of atomistic Monte…
Graphene - a monolayer of carbon atoms densely packed into a hexagonal lattice - has one of the strongest possible atomic bonds and can be viewed as a robust atomic-scale scaffold, to which other chemical species can be attached without…
A remarkable theoretical prediction for a crystalline (polymerized) surface is that its Poisson ratio (\sigma) is negative. Using a large scale Monte Carlo simulation of a simple model of such surfaces we show that this is indeed true. The…
Poisson ratio is an important mechanical property that reveals the deformation patterns of materials. A positive Poisson ratio is a feature of the majority of materials. Some materials, however, display auxetic behaviors (i.e. possess…
Simulation of chemical activity of corrugated graphene within density functional theory predicts an enhancement of its chemical activity if the ratio of height of the corrugation (ripple) to its radius is larger than 0.07. Further growth of…