Collision dynamics of an energetic carbon ion impinging on the stone-wales defect in a single-walled carbon nanotube
Collision dynamics of an energetic carbon ion impinging on the stone-wales defect in a single-walled carbon nanotube
复制标题
高能碳离子撞击单壁碳纳米管中斯通-威尔士缺陷的碰撞动力学
DOI：
10.1007/s40242-016-6179-2
复制
发表时间：
2016
影响因子：
3.1
通讯作者：
Sheng Shaoding
中科院分区：
文献类型：
--
作者：
Zhang Chao;Mao Fei;Meng Xiangrui;Pan Chengling;Sheng Shaoding
采用基于经验势模型和自洽电荷密度泛函紧束缚方法的原子级模拟方法，研究了含能碳离子与单壁碳纳米管中Stone-Wales缺陷的碰撞动力学过程.的向外和向内的位移阈值能量的主要撞击原子在斯通-威尔士缺陷计算为24.0和25.0 eV，分别为。每种情况下的最终缺陷配置是在纳米管的前表面中形成的5-1DB-T（DB=悬挂键）缺陷。此外，还计算了促使初级撞击原子位移的最小入射能量为71.0 eV，并绘制了入射粒子和初级撞击原子的动能和势能随时间的演化曲线，分析了能量传递过程.
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.
影响因子：
1.9
作者：
M. Williams
通讯作者：
M. Williams