| H原子通过碳纳米管的分子动力学模拟 |
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| 引用本文： | 赵艳春,闫孟泽,孔令权,李之杰. H原子通过碳纳米管的分子动力学模拟[J]. 内蒙古民族大学学报(自然科学版), 2010, 25(1): 7-10 |
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| 作者姓名： | 赵艳春 闫孟泽 孔令权 李之杰 |
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| 作者单位： | 内蒙古民族大学,物理与电子信息学院,内蒙古,通辽,028043 |
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| 基金项目： | 内蒙古自治区教育厅科研基金资助项目(NJ04062) |
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| 摘 要： | 利用Brenner(#2)半经验多体相互作用势和分子动力学模拟方法研究了氢原子在单壁碳纳米管中的运动.对温度为10K时,初始入射动能分别为1,5,10,15,20,30eV的H原子以不同的入射角度进入碳纳米管进行模拟,观察了氢原子与碳纳米管的吸附情况及在碳纳米管中的运动,并讨论了不同入射能量和入射角度对氢原子在碳纳米管中吸附的影响.结果表明,在能量为20eV时H原子能够很好的吸附在碳纳米管管壁上.
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| 关 键 词： | H原子 单壁碳纳米管 分子动力学模拟 |
A Molecular Dynamics Study of the Hydrogen Atom Through the Carbon Nanotube |
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| ZHAO Yan-chun,YAN Meng-ze,KONG Ling-quan,LI Zhi-jie. A Molecular Dynamics Study of the Hydrogen Atom Through the Carbon Nanotube[J]. Journal of Inner Mongolia University for the Nationalities(Natural Sciences), 2010, 25(1): 7-10 |
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| Authors: | ZHAO Yan-chun YAN Meng-ze KONG Ling-quan LI Zhi-jie |
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| Affiliation: | College of Physics and Electronic Information/a>;Inner Mongolia University for Nationalities/a>;Tongliao 028043/a>;China |
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| Abstract: | This paper investigated the movement of hydrogen atom in single-walled carbon nanotube by means of Brenner(#2) Semi-empirical multi-body interaction potential and molecular-dynamics Simulation.when the temperature is 10K,hydrogen atom which initial input kinetic energy is 1,5,10,15,20,30eV respectively is simulated with different angle in carbon nanotube.The adsorption situation between hydrogen atom and carbon nanotube and the movement situation of hydrogen atom are observed.And the effects on the adsorpti... |
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| Keywords: | Hydrogen atom Single-walled carbon nanotube Molecular-dynamics simulation |
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