Collision Dynamics of an Energetic Carbon Ion Impinging on the Stone-Wales Defect in a Single-walled Carbon Nanotube

doi:10.1007/s40242-016-6179-2

Chemical Research in Chinese Universities ›› 2016, Vol. 32 ›› Issue (5): 803-807.doi: 10.1007/s40242-016-6179-2

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Collision Dynamics of an Energetic Carbon Ion Impinging on the Stone-Wales Defect in a Single-walled Carbon Nanotube

ZHANG Chao^1,2, MAO Fei³, MENG Xiangrui², PAN Chengling¹, SHENG Shaoding¹

1. School of Materials Science and Engineering, Anhui University of Science and Technology, Huainan 232001, P. R. China;
2. School of Energy and Safely, Anhui University of Science and Technology, Huainan 232001, P. R. China;
3. School of Nuclear Science and Technology, University of South China, Hengyang 421001, P. R. China

Received:2016-05-03 Revised:2016-07-12 Online:2016-10-01 Published:2016-08-30
Contact: PAN Chengling E-mail:chengling_pan@126.com
Supported by:
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).

Abstract

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.

Key words: Carbon nanotube, Collision dynamics, Stone-Wales defect

ZHANG Chao, MAO Fei, MENG Xiangrui, PAN Chengling, SHENG Shaoding. Collision Dynamics of an Energetic Carbon Ion Impinging on the Stone-Wales Defect in a Single-walled Carbon Nanotube[J]. Chemical Research in Chinese Universities, 2016, 32(5): 803-807.

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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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