Related papers: A simple function for calculating the interaction …
We present an accurate machine learning (ML) model for atomistic simulations of carbon, constructed using the Gaussian approximation potential (GAP) methodology. The potential, named GAP-20, describes the properties of the bulk crystalline…
The interaction between protons and graphene is attracting a large interest due to recent experiments showing that these charged species permeate through the 2D material following a low barrier (~ 0.8 eV) activated process. A possible…
We analyze the inelastic electron-electron scattering in undoped graphene within the Keldysh diagrammatic approach. We demonstrate that finite temperature strongly affects the screening properties of graphene, which, in turn, influences the…
We report on the preparation of polycarbonate-based graphene (PC/G) composites, by using a simple and scalable solution blending method to disperse single (SLG) and few layer (FLG) graphene flakes, prepared by liquid phase exfoliation…
The dispersion relation of surface plasmon polaritons in graphene that includes optical losses is often obtained for complex wave vectors while the frequencies are assumed to be real. This approach, however, is not suitable for describing…
We investigate Monte Carlo simulation strategies for determining the effective ("depletion") potential between a pair of hard spheres immersed in a dense sea of much smaller hard spheres. Two routes to the depletion potential are…
Graphene, a two-dimensional material with a high mobility and a tunable conductivity, is uniquely suited for plasmonics. The frequency dispersion of plasmons in bulk graphene has been studied both theoretically and experimentally, whereas…
Density functional theory (DFT) modeling of the physisorption of four different types of molecules (toluene, bromine dimmer, water and nitrogen dioxide) over and above graphene ripples has been performed. For all types of molecules changes…
Graphene electrodes provide a suitable alternative to metal contacts in molecular conduction nanojunctions. Here, we propose to use graphene electrodes as a platform for effective photon assisted tunneling through molecular conduction…
We simulate model systems of charged spherical particles in their counterion solution and measure the thermodynamic pressure and the pair distribution function from which we derive effective potentials of mean force. For a system with only…
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…
The Lennard-Jones potential is widely used to describe the interlayer interactions within layered materials like graphene. However, it is also widely known that this potential strongly underestimates the frictional properties for layered…
Numerical and closed-form analytic expressions for plasmon dispersion relations and rates of dissipation are first obtained at finite-temperatures for free-standing gapped graphene. These closed-system results are generalized to an open…
We obtained numerical and closed-form analytic expressions for finite-temperature plasmon dispersion relations for intrinsic graphene in the presence of a finite energy gap in the energy spectrum. The calculations were carried out using the…
An analytical method for diffraction of a plane electromagnetic wave at periodically-modulated graphene sheet is presented. Both interface corrugation and periodical change in the optical conductivity are considered. Explicit expressions…
We consider the low energy effective field model of graphene monolayer. Coulomb interactions are taken into account. The model is simulated numerically using the lattice discretization with staggered fermions. The two point fermionic Green…
Work function-mediated charge transfer in graphene/$\alpha$-RuCl$_3$ heterostructures has been proposed as a strategy for generating highly-doped 2D interfaces. In this geometry, graphene should become sufficiently doped to host surface and…
The interfacial free energy between a crystal and a fluid, {\gamma} cf, is a highly relevant parameter in phenomena such as wetting or crystal nucleation and growth. Due to the difficulty of measuring {\gamma} cf experimentally, computer…
A simple minimally perturbative method is introduced which provides the ability to experimentally measure both the radial confining potential and the interaction potential between two individual dust particles, levitated in the sheath of a…
The thermodynamic, kinetic and magnetic properties of the hydrogen monomer on doped graphene layers were studied by ab initio simulations. Electron doping was found to heighten the diffusion potential barrier, while hole doping lowers it.…