相关论文: Enhancement of chemical activity in corrugated gra…
The general covariance of the Dirac equation is exploited in order to explore the curvature effects appearing in the electronic properties of graphene. Two physical situations are then considered: the weak curvature regime, with…
While the mechanical distortions change the electronic properties of graphene significantly, the effects of electronic manipulation on its mechanical properties have not been known. Using first-principles calculation methods, we show that,…
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…
The viscosity of suspensions of large ($\geq10{\mu m}$) particles diverges at high solid fractions due to proliferation of frictional particle contacts. Reducing friction, to allow or improve flowability, is usually achieved by tuning the…
We report results of a multiscale simulation study of multilayer structures consisting of graphene sheets with embedded Pt nanoparticles. Density functional theory is used to understand the energetics of Pt-graphene interfaces and provide…
This paper reports on the topological effects of three-dimensional (3D) porous graphene with tunable pore sizes and a preserved 2D graphene system of Dirac quasiparticles on its electrical properties. This 3D architecture is characterized…
Given that the physical properties of polymeric liquids extend on a wide range of lengthscales, it is computationally convenient to represent them by coarse-grained (CG) descriptions at various granularities to investigate local and global…
We present a computational study on the topology, energetics and structural deformations for a large number of experimentally observed defect configurations in graphene. We find that both the number of lost hexagonal carbon rings and…
Graphene-based materials (GBMs) constitute a large family of materials which has attracted great interest for potential applications. In this work, we apply first-principles calculations based on density functional theory (DFT) and fully…
Oxygen molecules are found to exhibit non-negligible reactivity with graphene under strong light irradiation in the presence of water. The reaction is triggered by the laser Raman spectroscopy measurement itself, and the D band (ca. 1340…
The so-called spin-orbit proximity effect experimentally realized in graphene (G) on several different heavy metal surfaces opens a new perspective to engineer the spin-orbit coupling (SOC) for new generation spintronics devices. Here, via…
A formalism is proposed to study the electronic and transport properties of graphene sheets with corrugations as the one recently synthesized. The formalism is based on coupling the Dirac equation that models the low energy electronic…
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…
Results from first principles density functional theory (DFT) calculations and classical molecular dynamics (CMD) simulations are presented on moire-corrugation of graphene (gr). We find that the moire-corrugated graphene could be…
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…
The environmental aging effect of doped graphene is investigated as a function of the organic doping species, humidity, and the number of graphene layers adjacent to the dopant by studies of the Raman spectroscopy, x-ray and ultraviolet…
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…
Graphene can at present be grown at large quantities only by the chemical vapor deposition method, which produces polycrystalline samples. Here, we describe a method for constructing realistic polycrystalline graphene samples for atomistic…
The intercalation of an oxide barrier between graphene and its metallic substrate for chem- ical vapor deposition is a contamination-free alternative to the transfer of graphene to dielectric supports, usually needed for the realization of…
Graphene and few-layer graphene at high bias expose a wealth of phenomena due to the high temperatures reached. With in-situ transmission electron microscopy (TEM) we observe directly how the current modifies the structure, and vice versa.…