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https://doi.org/10.1063/1.3000008
DC Field | Value | |
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dc.title | Nonadiabatic simulation study of photoisomerization of azobenzene: Detailed mechanism and load-resisting capacity | |
dc.contributor.author | Shao, J. | |
dc.contributor.author | Lei, Y. | |
dc.contributor.author | Wen, Z. | |
dc.contributor.author | Dou, Y. | |
dc.contributor.author | Wang, Z. | |
dc.date.accessioned | 2014-10-16T09:33:58Z | |
dc.date.available | 2014-10-16T09:33:58Z | |
dc.date.issued | 2008 | |
dc.identifier.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 | |
dc.identifier.issn | 00219606 | |
dc.identifier.uri | http://scholarbank.nus.edu.sg/handle/10635/97329 | |
dc.description.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. | |
dc.description.uri | http://libproxy1.nus.edu.sg/login?url=http://dx.doi.org/10.1063/1.3000008 | |
dc.source | Scopus | |
dc.type | Article | |
dc.contributor.department | PHYSICS | |
dc.description.doi | 10.1063/1.3000008 | |
dc.description.sourcetitle | Journal of Chemical Physics | |
dc.description.volume | 129 | |
dc.description.issue | 16 | |
dc.description.page | - | |
dc.description.coden | JCPSA | |
dc.identifier.isiut | 000260572300014 | |
Appears in Collections: | Staff Publications |
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