Tang Hong, Li Hongjian, Dou Yusheng
Institute of Computational Chemistry, Chongqing University of Posts and Telecommunications, Chongqing, 400065, China; E-Mails:
Int J Mol Sci. 2011 Jan 13;12(1):353-61. doi: 10.3390/ijms12010353.
Laser induced opening of the C(60) cage is studied by a semiclassical electron-radiation-ion dynamics technique. The simulation results indicate that the C(60) cage is abruptly opened immediately after laser excitation. The opening of the C(60) cage induces a quick increase in kinetic energy and a sharp decrease in electronic energy, suggesting that the breaking of the C(60) cage efficiently heats up the cluster and enhances the thermal fragmentation of C(60) fullerene.
采用半经典电子-辐射-离子动力学技术研究了激光诱导的C(60)笼开口。模拟结果表明，C(60)笼在激光激发后立即突然打开。C(60)笼的打开导致动能迅速增加，电子能量急剧下降，这表明C(60)笼的破裂有效地加热了团簇并增强了C(60)富勒烯的热碎片化。
