Abstract
Multiscale study of single and multilayer graphene irradiation is presented in this paper. Ab-initio density-functional theory (DFT) was used to study point defects, and a large scale parallel molecular-dynamics (MD) simulations were used for studying formation of gas cluster ion impacts. Moreover, Raman spectra of pure and defect graphene samples were studied from DFT calculations. Threshold energies for creating craters on the surface of graphene were obtained from MD and compared with published papers. The results of simulations were also compared with experimental craters and surface shape.
Highlights
Since its first discovery in 2004 graphene has been one of the favored topics in the scientific area [1]
Threshold energy was obtained from this simulation study, which was compared with the experimental data obtained by irradiation of graphene and graphene oxide films with Ar and Ar+O2 mixture cluster ion beams at Exogenesis Corp., USA
density functional theory (DFT) calculation was conducted for obtaining the dependence of Raman spectra on the number of graphene layers: single layer and multilayer graphene were studied
Summary
Since its first discovery in 2004 graphene has been one of the favored topics in the scientific area [1]. To study this process there is a need for simulations which can provide some insight on favorable conditions for bombardment, such as, threshold energy, cluster size etc. We considering DFT as method for calculation Raman spectra of graphene and in present work we show that G peak in graphene changes in position, width and shape with number of layers.
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