Theoretical Evidence for the Distance-Dependent Photoinduced Electron Transfer of Porphyrin-Oligothiophene-Fullerene Triads
The ground and excited state properties of nT-C60 dyads and Por-nT-C60 triads (n=4, 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...
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| Format: | Article |
| Language: | English |
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Wiley
2012-01-01
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| Series: | International Journal of Photoenergy |
| Online Access: | http://dx.doi.org/10.1155/2012/314896 |
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| author | Shan Zhang Yuanzuo Li Jing Liu Meiyu Zhao Yueyi Han Yong Ding Peng Song Fengcai Ma |
| author_facet | Shan Zhang Yuanzuo Li Jing Liu Meiyu Zhao Yueyi Han Yong Ding Peng Song Fengcai Ma |
| author_sort | Shan Zhang |
| collection | DOAJ |
| description | The ground and excited state properties of nT-C60 dyads and Por-nT-C60 triads (n=4, 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 Por∙+-12T-C60∙− via Por*-12T-C60. Furthermore, the process of
Por∙−-8T∙+-C60→Por-8T∙+-C60∙− 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-nT∙+-C60∙−. |
| format | Article |
| id | doaj-art-46f7d49eee96497ca0d706ec72cf25d8 |
| institution | Kabale University |
| issn | 1110-662X 1687-529X |
| language | English |
| publishDate | 2012-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | International Journal of Photoenergy |
| spelling | doaj-art-46f7d49eee96497ca0d706ec72cf25d82025-02-03T01:25:51ZengWileyInternational Journal of Photoenergy1110-662X1687-529X2012-01-01201210.1155/2012/314896314896Theoretical Evidence for the Distance-Dependent Photoinduced Electron Transfer of Porphyrin-Oligothiophene-Fullerene TriadsShan Zhang0Yuanzuo Li1Jing Liu2Meiyu Zhao3Yueyi Han4Yong Ding5Peng Song6Fengcai Ma7Department of Physics, Liaoning University, Shenyang 110036, ChinaCollege of Science, Northeast Forestry University, Harbin 150040, ChinaDepartment of Physics, Liaoning University, Shenyang 110036, ChinaInstitute of Theoretical Simulation Chemistry, Academy of Fundamental and Interdisciplinary Sciences, Harbin Institute of Technology, Harbin 150080, ChinaDepartment of Physics, Liaoning University, Shenyang 110036, ChinaDepartment of Physics, Liaoning University, Shenyang 110036, ChinaDepartment of Physics, Liaoning University, Shenyang 110036, ChinaDepartment of Physics, Liaoning University, Shenyang 110036, ChinaThe ground and excited state properties of nT-C60 dyads and Por-nT-C60 triads (n=4, 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 Por∙+-12T-C60∙− via Por*-12T-C60. Furthermore, the process of Por∙−-8T∙+-C60→Por-8T∙+-C60∙− 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-nT∙+-C60∙−.http://dx.doi.org/10.1155/2012/314896 |
| spellingShingle | Shan Zhang Yuanzuo Li Jing Liu Meiyu Zhao Yueyi Han Yong Ding Peng Song Fengcai Ma Theoretical Evidence for the Distance-Dependent Photoinduced Electron Transfer of Porphyrin-Oligothiophene-Fullerene Triads International Journal of Photoenergy |
| title | Theoretical Evidence for the Distance-Dependent Photoinduced Electron Transfer of Porphyrin-Oligothiophene-Fullerene Triads |
| title_full | Theoretical Evidence for the Distance-Dependent Photoinduced Electron Transfer of Porphyrin-Oligothiophene-Fullerene Triads |
| title_fullStr | Theoretical Evidence for the Distance-Dependent Photoinduced Electron Transfer of Porphyrin-Oligothiophene-Fullerene Triads |
| title_full_unstemmed | Theoretical Evidence for the Distance-Dependent Photoinduced Electron Transfer of Porphyrin-Oligothiophene-Fullerene Triads |
| title_short | Theoretical Evidence for the Distance-Dependent Photoinduced Electron Transfer of Porphyrin-Oligothiophene-Fullerene Triads |
| title_sort | theoretical evidence for the distance dependent photoinduced electron transfer of porphyrin oligothiophene fullerene triads |
| url | http://dx.doi.org/10.1155/2012/314896 |
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