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Collision dynamics of an energetic carbon ion impinging on the stone-wales defect in a single-walled carbon nanotube

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Abstract

By employing atomistic simulations based on an empirical potential model and a self-consistent-charge density-functional tight-binding method, the collision dynamics process of an energetic carbon ion impinging on the Stone-Wales defect in a single-walled carbon nanotube was investigated. The outwardly and inwardly displacement threshold energies for the primary knock-on atom in the Stone-Wales defect were calculated to be 24.0 and 25.0 eV, respectively. The final defect configuration for each case was a 5-1DB-T(DB=dangling bond) defect formed in the front surface of the nanotube. Moreover, the minimum incident energy of the projectile prompting the primary knock-on atom displacement was predicted to be 71.0 eV, and the time evolutions of the kinetic and potential energies of the projectile and the primary knock-on atom were both plotted to analyze the energy transfer process.

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Authors and Affiliations

  1. School of Materials Science and Engineering, Anhui University of Science and Technology, Huainan, 232001, P. R. China

    Chao Zhang, Chengling Pan & Shaoding Sheng

  2. School of Energy and Safely, Anhui University of Science and Technology, Huainan, 232001, P. R. China

    Chao Zhang & Xiangrui Meng

  3. School of Nuclear Science and Technology, University of South China, Hengyang, 421001, P. R. China

    Fei Mao

Authors
  1. Chao Zhang
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  2. Fei Mao
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  3. Xiangrui Meng
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  4. Chengling Pan
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  5. Shaoding Sheng
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Corresponding author

Correspondence to Chengling Pan.

Additional information

Supported by the National Natural Science Foundation of China(Nos.11505003, 11505092), the Natural Science Foundation of Anhui Province, China(No.1608085QA20), the Postdoctoral Science Foundation of Anhui Province, China(No.2016B091) and the Introduced Doctor’s Startup Fund from Anhui University of Science and Technology, China(No.ZX944).

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Zhang, C., Mao, F., Meng, X. et al. Collision dynamics of an energetic carbon ion impinging on the stone-wales defect in a single-walled carbon nanotube. Chem. Res. Chin. Univ. 32, 803–807 (2016). https://doi.org/10.1007/s40242-016-6179-2

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  • DOI: https://doi.org/10.1007/s40242-016-6179-2

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