Multiscale simulation of ion beam impacts on a graphene surface

International Workshop on Physical and Chemical Processes in Atomic Systems

Dybyspayeva, K.B.^1 ; Zhuldassov, A.^1 ; Ainabayev, A.^1 ; Vyatkin, A.F.^2 ; Alekseev, K.^3 ; Insepov, Z.^1,3,4

Nazarbayev University, Astana

010000, Kazakhstan^1

Institute of Miscroelectronics Technology, Chernogolovka, Moscow region, Russia^2

Moscow Engineering Physics Institute, Moscow, Russia^3

Purdue University, West Lafayette

IN, United States^4

关键词: Ab initio density functional theories (DFT);    DFT calculation;    Gas cluster ions;    Multi-scale simulation;    Multilayer graphene;    Parallel molecular dynamics;    Surface shape;    Threshold energy;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/751/1/012029/pdf
DOI  :  10.1088/1742-6596/751/1/012029

来源: IOP

【 摘 要 】

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.