Molecular Dynamics Simulation of Collisions between Hydrogen and Graphite
نویسندگان
چکیده
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 hydrogen and graphene in collisional conditions is essential for modeling the sputtering mechanism. The hydrogen adsorption rate is found to be dependent on the incident hydrogen energy and not on graphene temperature. Rather than destroying the graphene, hydrogen incidence at energies of less than 100 eV can be classified into three regimes of adsorption, reflection and penetration through one or more graphene layers. Incidence at the lowest energies is shown to distort the graphene structure.
منابع مشابه
Molecular Dynamics Simulation of Al Energetic Nano Cluster Impact (ECI) onto the Surface
On the atomic scale, Molecular Dynamic (MD) Simulation of Nano Al cluster impact on Al (100) substrate surface has been carried out for energies of 1-20 eV/atom to understand quantitatively the interaction mechanisms between the cluster atoms and the substrate atoms. The many body Embedded Atom Method (EAM) was used in this simulation. We investigated the maximum substrate temperature Tmax and...
متن کاملMolecular Dynamics Simulation of Water in Single WallCarbon Nanotube
The overall aim of this study is to calculate some water properties in the single wall carbon naotubes (SWCNT) and compare them to the bulk water properties to investigate the deviation of water properties inside the SWCNT from those in the bulk. Here some physical and transport properties of water molecules in the single wall carbon nanotube were reported by performing molecular dynamics (MD) ...
متن کاملMolecular Dynamics Simulation of the Hydrogen Isotope Sputtering of Graphite
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 cause pressure on the graphite surface, and the chemical bond between graphene layers then generates heat to erode the graphite surface. We evaluated the speed...
متن کاملMolecular Dynamics Simulation of Sputtering Process of Hydrogen and Graphene Sheets
To clarify the yielding mechanism of small hydrocarbon molecules in chemical sputtering between hydrogen and graphene sheets, we made classical molecular dynamics simulation with modified Brenner’s REBO potential which we proposed to deal with chemical reaction. As the simulation model, we prepared more realistic physical system, which is composed of 160 incident hydrogen atoms and ten graphene...
متن کاملMolecular Dynamics Simulation of Plasma Surface Interaction
New interlayer intermolecular potential model was proposed and it represented “ABAB” staking of graphite. Hydrogen atom sputtering on graphite surface was investigated usingmolecular dynamics simulation. In the initial short time period, maintaining the flat structure of graphenes, hydrogen atoms brought about the difference interaction process in each incident energy. The first graphene often ...
متن کامل