Citation: LI Hong-Jian, LI An-Yang, TANG Hong, DOU Yu-Sheng. Molecular Dynamics Simulation of Effect of a Femtosecond Laser on the Photofragmentation Reaction Mechanism of C₆₀[J]. Acta Physico-Chimica Sinica, ;2011, 27(09): 2072-2078. doi: 10.3866/PKU.WHXB20110816 shu

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

1.
Institute of Bioimformatics, Chongqing University of Posts and Telecommunications, Chongqing 400065, P. R. China

Received Date: 13 April 2011
Available Online: 17 June 2011
Fund Project: 国家自然科学基金(21073242)资助项目 (21073242)

The photofragmentation of C₆₀ fullerene by an ultrafast laser pulse was studied by semiclassical 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 distributed into electronic energy. From the simulation we find that the electronic excitation from the occupied molecular orbitals to the unoccupied orbitals is closely related to the photofragmentation of C₆₀ fullerene. By analyzing the fragmentation size distribution, the atomic equivalence index, the temperature, and the absorbed energy (including the electronic energy, the potential energy, and the kinetic energy), we found that non-thermal effects play a significant role in the laser fragmentation of C₆₀ fullerene. By examining the fragmentation features of C₆₀ fullerene with two different laser pulses we found that the laser pulse duration affects the fragmentation process significantly and that laser intensity has little effect on the fragmentation after the absorbed electronic energy becomes saturated.
- Laser induced chemical reaction,
- Fullerene,
- Photofragmentation,
- Semiclassical molecular dynamics
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沈阳化工大学材料科学与工程学院沈阳 110142

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

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通讯作者: 陈斌, bchen63@163.com

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