Related papers: Diffusion and drift of graphene flake on graphite …
Diffusion of a graphene flake on a graphene layer is analyzed and a new diffusion mechanism is proposed for the system under consideration. According to this mechanism, rotational transition of the flake from commensurate to incommensurate…
It is shown using the method of molecular dynamics that the motion of carbon nanoparticles (rectangular graphene flakes, spherical fullerenes of size $L<10$ nm) on the surface of a thermalized graphene sheet lying on a flat substrate can be…
The self-retracting motion of a graphene flake on a stack of graphene flakes is studied using molecular dynamics simulations. It is shown that in the case when the extended flake is initially rotated to an incommensurate state, there is no…
Solids at incommensurate contact display low-friction, 'superlubric', sliding. For graphene flakes on a graphite surface, superlubric sliding is only temporary due to rotation of the flakes from incommensurate to commensurate contact with…
The adsorption and diffusion of F2 molecules on pristine graphene have been studied using first-principles calculations. For the diffusion of F2 from molecular state in gas phase to the dissociative adsorption state on graphene surface, a…
The method of molecular dynamics and molecular mechanics has been used to numerically simulate the formation of wrinkle systems during compression of a graphene sheet lying on a flat solid substrate. It is shown that under uniaxial…
Diffusion across surfaces generally involves motion on a vibrating but otherwise stationary substrate. Here, using molecular dynamics, we show that a layered material such as graphene opens up a new mechanism for surface diffusion whereby…
We examine the fracture mechanics of tearing graphene. We present a molecular dynamics simulation of the propagation of cracks in clamped, free-standing graphene as a function of the out-of-plane force. The geometry is motivated by…
Using a tight-binding atomistic simulation, we simulate the recent atomic-force microscopy experiments probing the slipperiness of graphene flakes made slide against a graphite surface. Compared to previous theoretical models, where the…
Nanomechanical devices can operate at much higher speeds than their macroscopic analogues, due to low inertia. For example, peak speeds >100m/s have been predicted for carbon nanotube devices. This stimulates our interest in the…
Solution-processed few-layers graphene flakes, dispensed to rotating and sliding contacts via liquid dispersions, are gaining increasing attention as friction modifiers to achieve low friction and wear at technologically-relevant…
We delineate a general theoretical framework to determine the substrate-regulated graphene morphology through energy minimization. We then apply such a framework to study the graphene morphology on a substrate with periodic surface grooves.…
Owing to their unprecedented electronic properties, graphene and two-dimensional (2D) crystals have brought fresh opportunities for advances in planar spintronic devices. Graphene is an ideal medium for spin transport while also being an…
We present a formal derivation of a drift-diffusion model for stationary electron transport in graphene, in presence of sharp potential profiles, such as barriers and steps. Assuming the electric potential to have steep variations within a…
The exceptional mechanical properties of graphene have made it attractive for nano-mechanical devices and functional composite materials. Two key aspects of graphene's mechanical behavior are its elastic and adhesive properties. These are…
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.…
The presence of wrinkles in Graphene Nanoribbons (GNR) and other two-dimensional (2D) materials significantly alter their mechanical, electronic, optical properties, which can be either beneficial or detrimental. Experimentally, it has been…
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…
We use density functional theory to determine the equilibrium shape of graphene flakes, through the calculation of the edge orientation dependence of the edge energy and edge stress of graphene nanoribbons. The edge energy is a nearly…
The motion of a C60 molecule over a graphene sheet at finite temperature is investigated both theoretically and computationally. We show that a graphene sheet generates a van der Waals laterally periodic potential, which directly influences…