Please use this identifier to cite or link to this item: https://doi.org/10.1063/1.3000008
Title: Nonadiabatic simulation study of photoisomerization of azobenzene: Detailed mechanism and load-resisting capacity
Authors: Shao, J.
Lei, Y.
Wen, Z.
Dou, Y.
Wang, Z. 
Issue Date: 2008
Citation: Shao, J., Lei, Y., Wen, Z., Dou, Y., Wang, Z. (2008). Nonadiabatic simulation study of photoisomerization of azobenzene: Detailed mechanism and load-resisting capacity. Journal of Chemical Physics 129 (16) : -. ScholarBank@NUS Repository. https://doi.org/10.1063/1.3000008
Abstract: 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 ∼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. © 2008 American Institute of Physics.
Source Title: Journal of Chemical Physics
URI: http://scholarbank.nus.edu.sg/handle/10635/97329
ISSN: 00219606
DOI: 10.1063/1.3000008
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