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引用本文格式: Liu Dan-Dan,Guo Peng,Ding Xing-Xing,WANG Jian-Jun. C2H2@C60在飞秒激光作用下的分子动力学模拟 [J]. J. At. Mol. Phys., 2019, 36: 988 (in Chinese) [刘丹丹,郭鹏,丁星星,王建军. C2H2@C60在飞秒激光作用下的分子动力学模拟 [J]. 原子与分子物理学报, 2019, 36: 988]
 
C2H2@C60在飞秒激光作用下的分子动力学模拟
C2H2@C60在飞秒激光作用下的分子动力学模拟
摘要点击 44  全文点击 15  投稿时间:2019-06-03  修订日期:2019-06-21
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DOI编号   
中文关键词   含时密度泛函理论  飞秒激光  偏振方向
英文关键词   Time-dependent density function theory  Femtosecond laser  The polarization direction
基金项目   国家自然科学基金
作者单位E-mail
刘丹丹 中原工学院理学院 dandanliu@zut.edu.cn 
郭鹏 中原工学院理学院  
丁星星 中原工学院理学院  
王建军 中原工学院理学院  
中文摘要
    本文用含时密度泛函模拟了体系在外场为强激光场时的非线性光学性。并计算了C2H2@C60和孤立C2H2分子在飞秒激光中分子的动力学过程,发现体系在脉冲激光作用的时间段内迅速电离,然后随时间演化也会发生持续的电离,这时的电离率不太高。在整个分子动力学过程中,可以观察到C60内的小分子原子发生化学键的断裂和重组的行为,C60结构在此过程中慢慢发生膨胀,最后分子键发生断裂,形成很多单电荷或者多电荷离子。同时发现体系被电离和解离的程度与激光的偏振方向有很大的关系。当激光偏振方向平行于分子轴时,分子发生共振的几率很大,能够产生丰富的碎片离子;垂直于分子轴时,共振的几率几乎为0,仅有母体离子出现。本文还发现当飞秒激光的偏振方向与分子轴平行时,能从氢化分子中有效提取H原子。
英文摘要
    In this paper,we simulated the nonlinear optical properties of the system under intense laser field using the time-dependent density function theory. The molecular dynamics process of C2H2@C60 and C2H2 molecule under the femtosecond laser were calculated. We found that the system occurred in a rapid ionization in pulse laser, and then would take place continuous ionization when ionization rate is lower compare to impact of pulse laser. In whole molecular dynamics process, we found that the chemical reaction of C2H2 encapsulated in C60 induced by femtosecond laser pulses. The coherent nuclear dynamics of bond breakage and recombination of the C2H2 molecule occurred in both polarized direction parallel and perpendicular to C2H2 bond axis. We obviously found that the significant expansion in the diameter of C60 was asymmetric distortion in the radial direction. At last, bond axis would take place breakage and form a single charge or multiply charge ions. The laser polarization directions play an important role in the degree of ionization and dissociation of system. When the laser polarization directions parallel to molecular axis, molecular occur in high probability of resonance and can form a lot of fragment ions. When the laser polarization directions are perpendicular to molecular axis, the probability of resonance of molecular almost was zero. This case only forms parent ions. We also found that we can effectively extract the H atoms from the hydrogen molecule when pulse laser polarization directions parallel to molecular axis.

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