分子动力学模拟飞秒激光对C60光裂解反应机理的影响

基于半经典分子动力学方法模拟超快激光诱导的C60光裂解反应.选择能量为2.0eV,半峰全宽(FWHM)分别为40和500fs的激光作用于C60分子,调节脉冲强度使其发生裂解反应,比较长短脉宽飞秒激光对C60裂解反应机理的影响.通过分析产物分布、原子平衡指数、温度以及吸收能量(包括动能、势能和电子能量),证实飞秒激光脉冲下C60的光裂解主要由电子激发态控制,非热力学效应在该反应中起重要作用.激光场的作用时间和强度均影响光裂解反应过程,而电子吸收能量饱和后光场强度的作用则变得不明显.

Molecular Dynamics Simulation of Effect of a Femtosecond Laser on the Photofragmentation Reaction Mechanism of C60

The photofragmentation of C60 fullerene by an ultrafast laser pulse was studied by semi-classical molecular dynamics simulation.Two different laser pulses were used for this study:one with a duration of 40 fs FWHM(full width at half maximum) and the other with a duration of 500 fs FWHM.Both laser pulses had an energy of 2.0 eV.The simulation was run at different laser intensities for each laser pulse.The simulation results showed that a dominant amount of laser energy deposited to C60 fullerene was distribu...