TY - JOUR
T1 - Multiscale simulation of ion beam impacts on a graphene surface
AU - Dybyspayeva, K. B.
AU - Zhuldassov, A.
AU - Ainabayev, A.
AU - Vyatkin, A. F.
AU - Alekseev, K.
AU - Insepov, Z.
N1 - Funding Information:
This work was funded in part by the Nazarbayev University World Science Stars program, under Grant No. 031-2013 of 12/3/2013, by the Ministry of Education and Science of the Republic of Kazakhstan contract No 265 of 12.02.2015 and in part by the Ministry of Education and Science of Russia, the agreement No.14.607.21.0047 (RFMEFI60714X0047).
Publisher Copyright:
© Published under licence by IOP Publishing Ltd.
PY - 2016/9/28
Y1 - 2016/9/28
N2 - 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.
AB - 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.
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U2 - 10.1088/1742-6596/751/1/012029
DO - 10.1088/1742-6596/751/1/012029
M3 - Conference article
AN - SCOPUS:84994378451
VL - 751
JO - Journal of Physics: Conference Series
JF - Journal of Physics: Conference Series
SN - 1742-6588
IS - 1
M1 - 012029
T2 - International Workshop on Physical and Chemical Processes in Atomic Systems 2016
Y2 - 15 November 2015 through 17 November 2015
ER -