Related papers: Topological mechanochemistry of graphene
This article reviews the basic theoretical aspects of graphene, a one atom thick allotrope of carbon, with unusual two-dimensional Dirac-like electronic excitations. The Dirac electrons can be controlled by application of external electric…
The current-voltage (I-V) characteristics of armchair graphene nanoribbons under a local uniaxial tension are investigated by using first principles quantum transport calculations. It is shown that for a given value of bias-voltage, the…
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…
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…
Computer experiments concerning interactions between a graphite surface and the rigid pyramidal nanoasperity of a friction force microscope tip when it is brought close to and retracted from the graphitic sample are presented. Covalent…
Graphene Oxide (GO) remains a perennial chemical enigma despite its utility in preparing graphene and its functionalization. Epoxides and tertiary alcohols are construed as primary functional groups, but the structural motifs, spectra, and…
Well-known effect of mechanical stiffness degradation under the influence of point defects in macroscopic solids can be controversially reversed in the case of low-dimensional materials. Using atomistic simulation, we showed here that a…
Armchair graphene nanoribbons, when forming a superlattice, can be classified in different topological phases, with or without edge states. By means of tight-binding and classical molecular dynamics (MD) simulations, we studied the…
Understanding the adhesion between graphene and other materials is crucial for achieving more reliable graphene-based applications in electronic devices and nanocomposites. The ultra-thin profile of graphene, however, poses significant…
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…
Graphene is a unique material to study fundamental limits of plasmonics. Apart from the ultimate single-layer thickness, its carrier concentration can be tuned by chemical doping or applying an electric field. In this manner the…
The energy of arbitrary graphene edge is derived in analytical form. It contains a "chemical phase shift", determined by the chemical conditions at the edge. Direct atomistic computations support the universal nature of the relationship.…
The interaction of graphene with neighboring materials and structures plays an important role in its behavior, both scientifically and technologically. The interactions are complicated due to the interplay between surface forces and…
Monatomic metal (e.g. silver) structures could form preferably at graphene edges. We explore their structural and electronic properties by performing density functional theory based first-principles calculations. The results show that…
It is shown that apart from well-known factors, like temperature, substrate, and edge reconstruction effects, also the presence of external contacts is destructive for the formation of magnetic moments at the edges of graphene nanoribbons.…
The mechanical response of graphene nano-ribbon under tensile loading has been investigated using atomistic simulation. Lattice symmetry dependence of elastic properties are found, which fits prediction from Cauchy-Born rule well.…
Graphene layers are stable, hard, and relatively inert. We study how tensile stress affects $\sigma$ and $\pi$ bonds and the resulting change in the chemical activity. Stress affects more strongly $\pi$ bonds that can become chemically…
First-principles calculations reported here illuminate the effects of the interfacial properties of $\alpha$-Al$_{2}$O$_{3}$ and graphene, with emphasis on the structural and electronic properties. Various contact interfaces and different…
A recent experimental study showed that an induced folded flap of graphene can spontaneously drive itself its tearing and peeling off a substrate, thus producing long, micrometer sized, regular trapezoidal-shaped folded graphene…
We report a theoretical study suggesting a novel type of electronic switching effect, driven by the geometrical reconstruction of nanoscale graphene-based junctions. We considered junction struc- tures which have alternative metastable…