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时间:2020-03-26
《分子动力学模拟飞秒激光对C60光裂解反应机理的影响.pdf》由会员上传分享,免费在线阅读,更多相关内容在行业资料-天天文库。
1、物理化学学~E(WuliHuaxueXuebao)2072ActaPhys.一Ch.n.2011,27),2072-2078September[Article]w1n,.whxb.pku.edu.cn分子动力学模拟飞秒激光对C60光裂解反应机理的影响李鸿健李安阳唐红豆育升(重庆邮电大学生物信息研究所,重庆400065)摘要:基于半经典分子动力学方法模拟超快激光诱导的C。。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Ceo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C。裂解反应机理的影响.通过分析产物分布
2、、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C。。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1'~35n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.关键词:激光诱导化学反应:C。。:光裂解:半经典分子动力学中图分类号:0644;TP391.9MolecularDynamicsSimulationofEfectofaFemtosecondLaseronthePhotofragmentationReactionMechanismofC60LIHong—JianLI
3、An—YangTANGHongDOUYu—Sheng(InstituteofBioimformatics.ChongqingUniversityofPostsandTelecommunications,Chongqing400065,尸R.China1Abstract:ThephotofragmentationofC60fullerenebyanultrafastIaserpulsewasstudiedbysemi.classicaImoleculardynamicssimulation.1、^r0diferentIaserpulseswereusedfort
4、hisstudy:onewithadurationof40fsFWHM(fullwidthathalfmaximum)andtheotherwithadurationof500fsFWHM.BothIaserpulseshadanenergyof2.0eV.ThesimulationwasrunatdiferentlaserintensitiesforeachIaserpulse.ThesimulationresultsshowedthatadominantamountofIaserenergydepositedtoC6ofuIlerenewasdistrib
5、utedintoelectronicenergy.FromthesimulationwefindthattheelectronicexcitationfrOmtheoccupiedmolecularorbitalstotheunoccupiedorbitalsjScloselyrelatedtothephotofragmentationofC6Dfullerene.Byanalyzingthefragmentationsizedistribution,theatomicequivalenceindex,thetemperature,andtheabsorbed
6、energy(includingtheelectronicenergy,thepotentialenergy,andthekineticenergy),wefoundthalnon.thermaIeffectsplayasignificantroleintheIaserfragmentationofC60fullerene.ByexaminingthefragmentationfeaturesofC60fuIlerenewithtwodiferentIaserpulseswefoundthatthelaserpulsedurationafectsthefrag
7、mentationprocesssignificantlyandthatIaserintensityhaslittleefectonthefragmentationaftertheabsorbedelectronicenergybecomessaturated.KeyWords:Laserinducedchemicalreaction;Fullerene;Photofragmentation;Semiclassicamoleculardynamics脉冲作用得以实现.激光的性质不同,被诱发的化1引言学反应机理也随之不同.如热力学反应通常将反应由于激光具有单色性
8、、高强度和短脉宽等特物分子激发到振动激
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