Hostname: page-component-586b7cd67f-rcrh6 Total loading time: 0 Render date: 2024-11-28T09:50:18.708Z Has data issue: false hasContentIssue false
  • English
  • Français

Simulation Study on Geometric and Electronic Structure of Photovoltaic Molecules

Published online by Cambridge University Press:  01 February 2011

H. Mizuseki ,
N. Igarashi ,
C. Majumder ,
R. V. Belosludov ,
A. A. Farajian ,
J.-T. Wang ,
H. Chen  and
Y. Kawazoe
H. Mizuseki
Affiliation:
Institute for Materials Research, Tohoku University, Sendai 980-8577, Japan
N. Igarashi
Affiliation:
Institute for Materials Research, Tohoku University, Sendai 980-8577, Japan
C. Majumder
Affiliation:
Institute for Materials Research, Tohoku University, Sendai 980-8577, Japan
R. V. Belosludov
Affiliation:
Institute for Materials Research, Tohoku University, Sendai 980-8577, Japan
A. A. Farajian
Affiliation:
Institute for Materials Research, Tohoku University, Sendai 980-8577, Japan
J.-T. Wang
Affiliation:
Institute for Materials Research, Tohoku University, Sendai 980-8577, Japan Institute of Physics, Chinese Academy of Science, Beijing 100080, P. R. China
H. Chen
Affiliation:
Institute for Materials Research, Tohoku University, Sendai 980-8577, Japan Physics Department, Fudan University, Shanghai 200433, P. R. China
Y. Kawazoe
Affiliation:
Institute for Materials Research, Tohoku University, Sendai 980-8577, Japan
Get access

Abstract

We investigate the geometric and electronic structure of porphyrin-fullerene based supramolecular system in which have an extremely long-lived charge-separated state have been achieved, using first principle calculations. The results suggest that the LUMO state of this supramolecule is localized on the fullerene and HOMO state is localized on the porphyrin moiety.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 725: Symposium P – Organic and Polymeric Materials and Devices-Optical, Electrical, and Optoelectronic Properties , 2002 , P4.14
Copyright
Copyright © Materials Research Society 2002

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

1. Fukuzumi, S. Ohkubo, K. Imahori, H. Shao, J. G. Ou, Z. P. Zheng, G. Chen, Y. H. R. 2. K. Pandey, Fujitsuka, M. Ito, O. Kadish, K. M. J. Am. Chem. Soc. 123, 10676 (2001).Google Scholar
2. Imahori, H. Guldi, D. M. Tamaki, K. Yoshida, Y. Luo, C. P. Sakata, Y. Fukuzumi, S. J. Am. Chem. Soc. 123, 6617 (2001).Google Scholar
3. Fukuzumi, S. Imahori, H. Yamada, H. El-Khouly, M. E., Fujitsuka, M. Ito, O. Guldi, D. M. J. Am. Chem. Soc. 123, 2571 (2001).Google Scholar
4. Imahori, H. Tamaki, K. Guldi, D. M. Luo, C. P. Fujitsuka, M. Ito, O. Sakata, Y. Fukuzumi, S., J. Am. Chem. Soc. 123, 2607 (2001).Google Scholar
5. Newton, M. D. Chem. Rev. 92, 767 (1991).Google Scholar
6. Beratan, D. N. Betts, J. N. Onuchic, J. N. Science, 252, 1285 (1991).Google Scholar
7. McLendon, G. Chem. Rev. 92, 481 (1992).Google Scholar
8. Gould, R. Farid, S. Acc. Chem. Res. 29, 522 (1996).Google Scholar
9. Closs, G. L. Miller, J. R. Science, 240, 440 (1988).Google Scholar
10. Wasielewski, M. R. Chem. Rev. 92, 435 (1992).Google Scholar
11. Huanga, C. -H., Zhaoa, Y. Zhoua, D. Gana, L. Jiangb, J. and Liu, W. Solid State Communications, 106, 43 (1998).Google Scholar
12.Gaussian 98, Revision A.11.1, Gaussian, Inc., Pittsburgh, PA, 1998.Google Scholar
13. Mizuseki, H. Igarashi, N. Belosludov, R. V. Farajian, A. A. and Kawazoe, Y. Synthetic Metals, in press.Google Scholar
14. Majumder, C. Mizuseki, H. and Kawazoe, Y. J. Phys. Chem. A, 105, 9454 (2001).Google Scholar