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

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• 作者：Chao Zhang ; Fei Mao ; Xiangrui Meng…
• 关键词：Carbon nanotube ; Collision dynamics ; Stone ; Wales defect
• 刊名：Chemical Research in Chinese Universities
• 出版年：2016
• 出版时间：October 2016
• 年：2016
• 卷：32
• 期：5
• 页码：803-807
• 全文大小：1,727 KB
• 刊物主题：Chemistry/Food Science, general; Analytical Chemistry; Inorganic Chemistry; Organic Chemistry; Physical Chemistry;
• 出版者：Springer Berlin Heidelberg
• ISSN：2210-3171
• 卷排序：32

文摘

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.