Simulation study on geometric and electronic structure of photovoltaic molecules

H. Mizuseki, N. Igarashi, C. Majumder, R. V. Belosludov, A. A. Farajian, J. T. Wang, H. Chen, Y. Kawazoe

Research output: Contribution to journalConference articlepeer-review

4 Citations (Scopus)


The geometric and electronic structure of porphyrin-fullerene based supramolecular system was investigated using first principle calculations. It was suggest by the results that the lowest unoccupied molecular orbital (LUMO) state of the supramolecule was localized on the fullerene. The highest occupied molecular orbital (HOMO) state was found to be localized on the porphyrin moiety.

Original languageEnglish
Pages (from-to)199-203
Number of pages5
JournalMaterials Research Society Symposium - Proceedings
Publication statusPublished - 2002
EventOrganic and Polymeric materials and Devices - Optical, Electrical and Optoelectronic Properties - San Francisco, CA, United States
Duration: 2002 Apr 12002 Apr 5

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering


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