Related papers: A simple function for calculating the interaction …
Adsorbed atoms and molecules play an important role in controlling and tuning the functional properties of two-dimensional (2D) materials. Understanding and predicting this process from theory is challenging because of the need to capture…
We study chemical reaction between a single hydrogen atom and a graphene, which is the elemental reaction between hydrogen and graphitic carbon materials. In the present work, classical molecular dynamics simulation is used with modified…
Finite-temperature properties of graphene monolayers under tensile stress have been studied by path-integral molecular dynamics (PIMD) simulations. This method allows one to consider the quantization of vibrational modes in these…
Liquid-phase exfoliation, the use of a sheared liquid to delaminate graphite into few-layer graphene, is a promising technique for the large-scale production of graphene. But the micro and nanoscale fluid-structure processes controlling the…
The electromagnetic response of graphene, expressed by the dielectric function, and the spectrum of collective excitations are studied as a function of wave vector and frequency. Our calculation is based on the full band structure,…
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 present a computationally efficient method to incorporate density-functional theory into the calculation of reflectivity in low-energy electron microscopy. The reflectivity is determined by matching plane waves representing the electron…
We calculate the real and imaginary electron self-energy as well as the quasiparticle spectral function in doped graphene taking into account electron-electron interaction in the leading order dynamically screened Coulomb coupling. Our…
Energetic and geometric aspects of the permeation of low-Z atoms through graphene sheets are investigated. Energy barriers and deformations are calculated via density functional theory for the permeation of H, He, Li and Be atoms at several…
The optical nonlinear effects can provide different advanced electromagnetic functionalities, such as wave mixing and phase conjugation, which can be applied in a variety of new applications. However, these effects usually suffer from…
The adsorption of fluorine, chlorine, bromine, and iodine diatomic molecules on graphene has been investigated using density functional theory with taking into account nonlocal correlation effects by means of vdW-DF approach. It is shown…
The structure of the double-layer formed at the surface of carbon electrodes is governed by the interactions between the electrode and the electrolyte species. However, carbon is notoriously difficult to simulate accurately, even with…
In this work the Casimir{Polder interaction energy between a rubidium atom and a disordered graphene sheet is investigated beyond the Dirac cone approximation by means of accurate real-space calculations. As a model of defected graphene, we…
A transferable potential energy function for describing the interaction between water molecules is presented. The electrostatic interaction is described rigorously using a multipole expansion. Only one expansion center is used per molecule…
The existing mathematical expressions, used to evaluate the number of atoms displaced by particle irradiation of materials, are not applicable to 2D structures like graphene. In a previous work (J. Radioanal. Nucl.Chem, 2011, 289,1, 167-…
We consider a problem of obtaining information about the scattering potentials of the monolayer graphene sample using available experimental data on its resistance. We have in mind a development of the study describing super-high mobility…
The interaction between graphene and copper (111) surface have been investigated using the molecular dynamics simulations. We have shown that it is possible to fit Lennard-Jones potential leading to the correct values of the binding energy…
Position measurements at the quantum level are vital for many applications, but also challenging. Typically, methods based on optical phase shifts are used, but these methods are often weak and difficult to apply to many materials. An…
The attempt to include the Pauli principle in the Monte Carlo method by acting also on the free flight step and not only at the end of each collision is investigated. The charge transport in suspended monolayer graphene is considered as…
The electronic properties of a graphene sheet with attached hydrogen atoms is studied using a modified Falicov-Kimball model on the honeycomb lattice. It is shown that in the ground state this system separates into two phases: fully…