相关论文: Molecular Dynamics Simulation of Sputtering Proces…
Hydrogen adsorption by graphite is examined by classical molecular dynamics simulation using a modified Brenner REBO potential. Such interactions are typical in chemical sputtering experiments, and knowledge of the fundamental behavior of…
New interlayer intermolecular potential model was proposed and it represented ``ABAB'' staking of graphite. Hydrogen atom sputtering on graphite surface was investigated using molecular dynamics simulation. In the initial short time period,…
This study deals with the understanding of hydrogen atom scattering from graphene, a process critical for exploring C-H bond formation and energy transfer during the atom surface collision. In our previous work (J.Chem.Phys \textbf{159},…
We used a molecular dynamics simulation with the modified Brenner reactive empirical bond order potential to investigate the erosion of a graphite surface due to the incidence of hydrogen, deuterium, and tritium atoms. Incident particles…
We reveal the hydrogen isotope effect of three chemical reactions, i.e, the reflection, the absorption and the penetration ratios, by classical molecular dynamics simulation with a modified Brenner's reactive empirical bond order (REBO)…
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…
The hydrogen dynamics on a graphene sheet is studied in the presence of carbon vacancies. We analyze the motion of atomic H by means of molecular dynamics (MD) simulations, using a tight-binding Hamiltonian fitted to density-functional…
We studied the interaction between a single hydrogen atom and a single graphene using classical molecular dynamics simulation with modified Brenner REBO potential. Three interactions, which are adsorption, reflection, penetration, were…
Graphene outstanding properties created a huge interest in the condensed matter community and unprecedented fundings at the international scale in the hope of application developments. Recently, there have been several reports of incomplete…
Time-dependent density-functional theory simulations are performed to examine the effects of varying incident points and kinetic energies of hydrogen atom projectiles on a graphene-like structure. The simulations reveal that the incident…
Diffusion of atomic and molecular hydrogen in the interstitial space between graphite sheets has been studied by molecular dynamics simulations. Interatomic interactions were modeled by a tight-binding potential fitted to density-functional…
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…
We employ molecular dynamic simulations to study the reduction process of graphene-oxide (GO) in a chemically active environment enriched with hydrogen. We examine the concentration and pressure of hydrogen gas as a function of temperature…
We describe a mechanism that explains the formation of hydrocarbons and hydrocarbyls from hydrogenated graphene/graphite; hard C-C bonds are weakened and broken by the synergistic effect of chemisorbed hydrogen and high temperature…
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 novel potential model for calculating the interaction between a molecule and a single graphene sheet. The dispersion/repulsion, induction, dipole-quadrupole, quadrupole-quadrupole interactions between a fluid molecule and a…
Molecular dynamics (MD) simulations were performed to study the formation process of nanopores in a suspended graphene sheet irradiated by using energetic ions though a mask. By controlling the ion parameters including mass, energy and…
Graphane is a two-dimensional system consisting of a single layer of fully saturated (sp$^3$ hybridization) carbon atoms. In an ideal graphane structure C-H bonds exhibit an alternating pattern (up and down with relation to the plane…
We present the first large-scale molecular dynamics simulations of hexane on graphite that completely reproduces all experimental features of the melting transition. The canonical ensemble simulations required and used the most realistic…
The advent of graphene created a revolution in materials science. Because of this there is a renewed interest in other carbon-based structures. Graphene is the ultimate (just one atom thick) membrane. It has been proposed that graphene can…