Nonadiabatic simulation study of photoisomerization of azobenzene: Detailed mechanism and load-resisting capacity

doi:10.1063/1.3000008

	Nonadiabatic simulation study of photoisomerization of azobenzene: Detailed mechanism and load-resisting capacity
	Shao, Junfeng 2; Lei, Yibo 1; Wen, Zhenyi 1; Dou, Yusheng 1,3; Wang, Zhisong 2,4,5
刊名	JOURNAL OF CHEMICAL PHYSICS
	2008-10-28
卷号	129 页码:9
ISSN号	0021-9606
DOI	10.1063/1.3000008
英文摘要	Nonadiabatic dynamical simulations were carried out to study cis-to-trans isomerization of azobenzene under laser irradiation and/or external mechanical loads. We used a semiclassical electron-radiation-ion dynamics method that is able to describe the coevolution of the structural dynamics and the underlying electronic dynamics in a real-time manner. It is found that azobenzene photoisomerization occurs predominantly by an out-of-plane rotation mechanism even under a nontrivial resisting force of several tens of piconewtons. We have repeated the simulations systematically for a broad range of parameters for laser pulses, but could not find any photoisomerization event by a previously suggested in-plane inversion mechanism. The simulations found that the photoisomerization process can be held back by an external resisting force of 90-200 pN depending on the frequency and intensity of the lasers. This study also found that a pure mechanical isomerization is possible from the cis-to-trans state if the azobenzene molecule is stretched by an external force of similar to 1250-1650 pN. Remarkably, the mechanical isomerization first proceeds through a mechanically activated inversion, and then is diverted to an ultrafast downhill rotation that accomplishes the isomerization. Implications of these findings to azobenzene-based nanomechanical devices are discussed. (C) 2008 American Institute of Physics. [DOI: 10.1063/1.3000008]
资助项目	National Natural Science Foundation of China[90403006] ; National Natural Science Foundation of China[20773168] ; Chinese Ministry of Education (Program for New Century Excellent Talents in University) ; Shanghai Education Development Foundation ; American Chemical Society Petroleum Research Fund
WOS关键词	CIS-TRANS PHOTOISOMERIZATION ; LOWEST ELECTRONIC STATES ; CONICAL INTERSECTIONS ; MOLECULAR SHUTTLE ; LASER-PULSES ; DYNAMICS ; ISOMERIZATION ; ROTATION ; BUTADIENE ; INVERSION
WOS研究方向	Physics
语种	英语
出版者	AMER INST PHYSICS
WOS记录号	WOS:000260572300014
资助机构	National Natural Science Foundation of China ; Chinese Ministry of Education (Program for New Century Excellent Talents in University) ; Shanghai Education Development Foundation ; American Chemical Society Petroleum Research Fund
内容类型	期刊论文
源URL	[http://119.78.100.186/handle/113462/28548]
专题	中国科学院近代物理研究所
通讯作者	Dou, Yusheng
作者单位	1.Chongqing Univ Posts & Telecommun, Chongqing 400065, Peoples R China 2.Fudan Univ, Inst Modern Phys, Natl Key Lab Surface Phys, Shanghai 200433, Peoples R China 3.Nicholls State Univ, Dept Phys Sci, Thibodaux, LA 70310 USA 4.Natl Univ Singapore, Dept Phys, Singapore 117542, Singapore 5.Natl Univ Singapore, Ctr Computat Sci & Engn, Singapore 117542, Singapore
推荐引用方式 GB/T 7714	Shao, Junfeng,Lei, Yibo,Wen, Zhenyi,et al. Nonadiabatic simulation study of photoisomerization of azobenzene: Detailed mechanism and load-resisting capacity[J]. JOURNAL OF CHEMICAL PHYSICS,2008,129:9.
APA	Shao, Junfeng,Lei, Yibo,Wen, Zhenyi,Dou, Yusheng,&Wang, Zhisong.(2008).Nonadiabatic simulation study of photoisomerization of azobenzene: Detailed mechanism and load-resisting capacity.JOURNAL OF CHEMICAL PHYSICS,129,9.
MLA	Shao, Junfeng,et al."Nonadiabatic simulation study of photoisomerization of azobenzene: Detailed mechanism and load-resisting capacity".JOURNAL OF CHEMICAL PHYSICS 129(2008):9.