| 紧束缚分子动力学模拟:C_(60)与石墨(0001)面的碰撞 |
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| 引用本文： | 李延龄,方云团,罗成林.紧束缚分子动力学模拟:C_(60)与石墨(0001)面的碰撞[J].聊城大学学报(自然科学版),2000(3). |
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| 作者姓名： | 李延龄 方云团 罗成林 |
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| 作者单位： | 南京师范大学物理系!南京210097 |
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| 摘 要： | 运用紧束缚势的分子动力学模拟方法，研究了Ｃ６０分子对石墨表面的碰撞，观察在入射动能为２４０ｅＶ时碰撞的微观过程以及动能和势能的变化趋势．结果发现在弹回过程中Ｃ６０分子质心的运动可被看做是在准谐势下的运动，通过碰撞Ｃ６０分子在石墨表面形成了薄膜．
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| 关 键 词： | 紧束缚势 碰撞 分子动力学模拟 |
Tight Binding Molecular Dynamics Simulation: C_(60) Collision with A Graphite (0001) Surface |
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| Li Yaming ,Fang Yuntuan, Luo Chenglin.Tight Binding Molecular Dynamics Simulation: C_(60) Collision with A Graphite (0001) Surface[J].Journal of Liaocheng University:Natural Science Edition,2000(3). |
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| Authors: | Li Yaming Fang Yuntuan Luo Chenglin |
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| Abstract: | The collision of C60 with a graphite (0001) surface is investigated by molecular dynamics simulation with tight binding potentials. At an impact energy of 240 eV,the simulations provide insight into the microscopic mechanism of the scattering and the changes of the kinetic energy and the potential energy with the time. During the rebounding processes,the molecular center-of-mass motion can be regarded as moving in a quadratic harmonic potential. It is worth noting that C60forms covalent bonds with graphite (0001)surface,furthermore,forms the thin film on the surface. |
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| Keywords: | Tight binding potential Collision Molecular dynamics simulation |
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