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Drilling Nanopores in Graphene with Clusters: A Molecular Dynamics Study

Shijun Zhao,^† Jianming Xue,^*,†,‡ Li Liang,^† Yugang Wang,^†,‡ and Sha Yan^†

^† State Key Laboratory of Nuclear Physics and Technology, School of Physics, Peking University, Beijing 100871, P. R. China

^‡ Center for Applied Physics and Technology, Peking University, Beijing 100871, P. R. China

Summary

This paper shows the drilling of holes in monolayered graphene by gold and C₆₀ particles to make nanopores. This nanopores have potential applications in single molecule detection such as DNA sequencing. Large scale atomic/molecular massively parallel simulator (LAMMPS) was used to run the simulation. C₆₀ and Au_n clusters were used in this study with n = 249, 887, and 3925. The graphene sheet consisted of 36864 atoms with a size of 30.67 x 31.49 nm and periodic boundary condition was applied. The system was relaxed prior to simulation and temperature was kept at 300 K using Nose-Hoover thermostat algorithm. The sheet was bombarded with particles which are placed 60 A away from sheet at normal distance. A schematic of the simulation is shown in the figure below.

The size of nanopore was computed as a function of energy of the incident particle. The size of nanopore as a function of energy of the incident particles is shown in the figure below.

The error bar in the figure indicate that Au_n clusters cause bigger pores than C₆₀ because of their fcc structure and shape. It was also found that the orientation of the cluster and impact point are important in determining the pore size. It was also found that carbon chains are formed at the pore edges and are stable for low dense carbon atoms and these chains are shown in the following figure.

Reviewer: Aamir Alaud Din

aamiralauddin@gist.ac.kr

0707_Drilling Nanopores in Graphene with Clusters: A Molecular Dynamics

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