Chem. J. Chinese Universities ›› 2011, Vol. 32 ›› Issue (12): 2872.

• Articles • Previous Articles     Next Articles

Simulations of Spectra of Molecular Aggregates

LI Kai1,2, HAN Jiao1, ZHANG Hou-Yu1*, ABRAMAVICIUS Darius1, ZHANG Han-Zhuang2*   

  1. 1. State Key Laboratory of Supramolecular Structure and Materials,
    2. College of Physics, Jilin University, Changchun 130012, China
  • Received:2011-04-08 Revised:2011-04-25 Online:2011-12-10 Published:2011-11-25
  • Contact: ZHANG Hou-Yu;ZHANG Han-Zhuang E-mail:houyuzhang@jlu.edu.cn;hzzhang@jlu.edu.cn
  • Supported by:

    国家自然科学基金(批准号: 20603013, 21073077, 21173101, 10974071, 10774060)资助.

Abstract: The absorption and emission spectra of one-dimensional linear aggregates and two-dimensional herringbone aggregates were investigated via Frenkel exciton model. The introduction of the exciton delocalization length bridges a link between spectral lineshape fuctions of molecular aggregates and single molecule. The results show that the spectra of molecular aggregates are closely dependent on the molecular alignment. The red\|shift absorption in linear J aggregates and splitting of J and H bands in herringbone aggregates are analyzed. The simulated absorption and emission spectra are in consistent with experimental results.

Key words: Molecular aggregate, Absorption and emission spectrum, Frenkel exciton, Exciton delocalization length

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