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Nonadiabatic simulation study of photoisomerization of azobenzene: Detailed mechanism and load-resisting capacity
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10.1063/1.3000008
/content/aip/journal/jcp/129/16/10.1063/1.3000008
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/16/10.1063/1.3000008
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Schematic illustration of the structure of cis azobenzene molecule. Also indicated is the external force applied to the molecule in our simulation.

Image of FIG. 2.
FIG. 2.

Structural evolution of azobenzene during cis-to-trans photoisomerization. The laser pulse has a Gaussian profile with a central frequency of 420 nm corresponding to a photon energy of 2.95 eV, a FWHM of 150 fs, and a fluence of . Panel (a) shows the results for the CNNC dihedral angle, and panel (b) presents the results for the two CNN angles.

Image of FIG. 3.
FIG. 3.

Electronic dynamics of cis-to-trans photoisomerization of azobenzene. The laser parameters are the same as for Fig. 2. The figure presents the temporal evolution of the energies of relevant molecular orbitals [panel (a)] and the electron occupation of the orbitals [panels (b) and (c)].

Image of FIG. 4.
FIG. 4.

Structural evolution of a failed cis-to-trans photoisomerization of azobenzene under a resisting force of 90.6 pN. The laser parameters are the same as for Fig. 2. The top panel presents the temporal evolution of the CNNC dihedral angle, and the lower panel presents the results for the two CNN angles.

Image of FIG. 5.
FIG. 5.

Electronic dynamics for a failed cis-to-trans photoisomerization of azobenzene under a resisting force of 90.6 pN. The laser parameters are the same as for Fig. 2. The way by which the resisting force is applied is shown in Fig. 1. The top panel presents the temporal evolution of the energies of relevant molecular orbitals, and the lower panels show the electron occupation of the orbitals.

Image of FIG. 6.
FIG. 6.

Structural evolution of a cis-to-trans isomerization of azobenzene caused purely by stretching force of 1560 pN. Panel (a) shows the results for the CNNC dihedral angle, and panel (b) presents the results for the two CNN angles.

Image of FIG. 7.
FIG. 7.

Dynamical details of a cis-to-trans isomerization of azobenzene caused purely by stretching force of 1560 pN. Panel (a) shows the energies for the four molecular orbitals: HOMO, , LUMO, and throughout the pure mechanical isomerization. Panel (b) shows the electron occupation of the HOMO and LUMO levels, while panel (c) shows the total number of electrons that are excited above the Fermi level by the mechanical stretch.

Image of FIG. 8.
FIG. 8.

Polar plots for azobenzene’s structural dynamics under laser irradiation or/and external mechanical loads. The radial coordinate is minus one of the NNC angles, and the angular coordinate is the CNNC dihedral angle. The trajectories shown in panels (a)–(c) were obtained using the same laser parameters as for Fig. 2. Panel (a): a trajectory for a successful cis-to-trans photoisomerization for the unrestricted azobenzene as for Fig. 2. Panel (b): a trajectory for a successful cis-to-trans photoisomerization against a resisting force of 88.8 pN. Panel (c): a trajectory for a failed cis-to-trans photoisomerization under a resisting force of 90.6 pN as for Fig. 4. Panel (d): a trajectory for a pure mechanical cis-to-trans isomerization caused by a stretching force of 1560 pN (as for Fig. 6).

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/content/aip/journal/jcp/129/16/10.1063/1.3000008
2008-10-27
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Nonadiabatic simulation study of photoisomerization of azobenzene: Detailed mechanism and load-resisting capacity
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/16/10.1063/1.3000008
10.1063/1.3000008
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