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International Journal of Photoenergy
Volume 2012 (2012), Article ID 314896, 10 pages
Research Article

Theoretical Evidence for the Distance-Dependent Photoinduced Electron Transfer of Porphyrin-Oligothiophene-Fullerene Triads

1Department of Physics, Liaoning University, Shenyang 110036, China
2College of Science, Northeast Forestry University, Harbin 150040, China
3Institute of Theoretical Simulation Chemistry, Academy of Fundamental and Interdisciplinary Sciences, Harbin Institute of Technology, Harbin 150080, China

Received 17 August 2012; Revised 22 October 2012; Accepted 12 November 2012

Academic Editor: Ching-Song Jwo

Copyright © 2012 Shan Zhang et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


The ground and excited state properties of nT-C60 dyads and Por-nT-C60 triads ( , 8, and 12) have been theoretically investigated by using the time-dependent density functional theory together with a set of extensive multidimensional visualization techniques. The results reveal that the length of the nT moiety strongly influences the charge transfer characters of these systems. The charge transfer ability is largely strengthened by introducing the porphyrin group and decreases with the length of the nT moiety. Also the adjustment of the electron transport mode of Por-nT-C60 triads by the length of the nT moiety was visualized. It is found that Por*-4T-C60 shows predominantly the energy transfer process generating Por-4T-1C60* but the charge transfer becomes predominant for other triads, such as the direct formation of -12T- via Por*-12T-C60. Furthermore, the process of - -C60→Por- - via Por*-8T-C60 has been proved to be possible. Finally, the energetically most stable final charge transfer excited state is confirmed to be Por- - .