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.
| Original language | English |
|---|---|
| Article number | 012029 |
| Journal | Journal of Physics: Conference Series |
| Volume | 751 |
| Issue number | 1 |
| DOIs | |
| Publication status | Published - Sep 28 2016 |
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ASJC Scopus subject areas
- Physics and Astronomy(all)
Cite this
Multiscale simulation of ion beam impacts on a graphene surface. / Dybyspayeva, K. B.; Zhuldassov, A.; Ainabayev, A.; Vyatkin, A. F.; Alekseev, K.; Insepov, Z.
In: Journal of Physics: Conference Series, Vol. 751, No. 1, 012029, 28.09.2016.Research output: Contribution to journal › Article
}
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.
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.
UR - http://www.scopus.com/inward/record.url?scp=84994378451&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84994378451&partnerID=8YFLogxK
U2 - 10.1088/1742-6596/751/1/012029
DO - 10.1088/1742-6596/751/1/012029
M3 - Article
VL - 751
JO - Journal of Physics: Conference Series
JF - Journal of Physics: Conference Series
SN - 1742-6588
IS - 1
M1 - 012029
ER -