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Tuning spectral properties of fullerenes by substitutional doping

  1. Author:
    Xie, R. H.
    Bryant, G. W.
    Sun, G. Y.
    Kar, T.
    Chen, Z. F.
    Smith, V. H.
    Araki, Y.
    Tagmatarchis, N.
    Shinohara, H.
    Ito, O.

  2. Author Address

    Xie, RH, Natl Inst Stand & Technol, Gaithersburg, MD 20899 USA Natl Inst Stand & Technol, Gaithersburg, MD 20899 USA. NCI, Med Chem Lab, NIH, Frederick, MD 21702 USA. Utah State Univ, Dept Chem & Biochem, Logan, UT 84322 USA. Univ Georgia, Computat Chem Annex, Athens, GA 30602 USA. Univ Erlangen Nurnberg, Inst Organ Chem, D-91054 Erlangen, Germany. Queens Univ, Dept Chem, Kingston, ON K7L 3N6, Canada. Tohoku Univ, Inst Multidisciplinary Res Adv Mat, Sendai, Miyagi 9808577, Japan. Univ Trieste, Dept Pharmaceut Sci, I-34127 Trieste, Italy. Nagoya Univ, Dept Chem, Nagoya, Aichi 4648602, Japan.
    1. Year: 2004
  2. Journal: Physical Review B
    1. 69
    2. 20, Art. No. 201403
  4. Type of Article: Article
  1. Abstract:

    We propose a substitutional doping approach to achieve tunable optical properties from fullerenes. Taking C-60 as an example and using time-dependent density functional theory, we compute the absorption spectra of heterofullerenes C60-n-mNnBm, and demonstrate that their optical gaps and first triplet energies can be tuned from the near-infrared up to the ultraviolet by tailoring the dopant numbers n and m. This is supported by experiment and suggests heterofullerenes as single-molecule fluorescent probes and as building blocks for the bottom-up assembly of tunable luminescent devices. For the example of C59HN, we discuss the effect of organic functionalization, which is needed for device fabrication, on optical properties

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