The Simulation Study Of Graphene Bombardment With Ion

In this paper, the molecular dynamics simulations are used to study the changesof structure of graphene bombardment with Si ion. And based on the simulation, thestructural model of graphene-based SiC is investigated, and this model can provide apreparation method of graphene-based SiC.First, the excellent properties and applications of pristine graphene areintroduced. Then the basic theory, boundary condition, potential function, timestepand ensemble of molecular dynamics simulation are present.Molecular dynamics simulations are performed to investigate the effect about Siion impact the different position of graphene sheet, and the results reveal fourprocesses:(1) absorption─the Si ion is absorbed by graphene sheet;(2) displacement─the Si ion removes one carbon atom and occupies the place of the eliminated atom;(3) transmission─the Si ion goes through the graphene sheet;(4) damage─thevacancy and nanopore are present in graphene sheet. All the Si substitute for therevelant carbon atom of graphene sheet, and the graphene-based SiC is present at thelocal positions of graphene sheet, for the bombardment of four Si ion with energy of100eV,100eV,68eV and67eV, respectively. And the physics behind thesubstitutional process of ion bombardment of graphene with silicon ion will provide apossible model with their parameters to prepare graphene-based SiC material.Molecular dynamics simulations are performed to investigate the effect ofbombardment of graphene with Si ion at different incident angle, the simulationpossess three types:(1) reflection;(2) absorption;(3) displacement. When the–Zmagnitude of energy of Si ion below the lower threshold energies of displacement, theSi is reflected or absorbed by graphene; When the–Z magnitude of energy of Si ion isgreater than the lower threshold energies of displacement, the target carbon atom of graphene is displaced by Si.These processes will change the intrinsic structure and properties of grapheneexcept transmission and reflection, and affect its properties. The ion bombardment canmodify the properties of graphene, and it provides a theoretical model to preparegarphene–based SiC material.