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.
|Journal of Physics: Conference Series
|Published - Sept 28 2016
|International Workshop on Physical and Chemical Processes in Atomic Systems 2016 - Moscow, Russian Federation
Duration: Nov 15 2015 → Nov 17 2015
ASJC Scopus subject areas
- General Physics and Astronomy