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• W1994865038 abstract "We propose a substitutional doping approach to achieve tunable optical properties from fullerenes. Taking ${mathrm{C}}_{60}$ as an example and using time-dependent density functional theory, we compute the absorption spectra of heterofullerenes ${mathrm{C}}_{60ensuremath{-}nensuremath{-}m}{mathrm{N}}_{n}{mathrm{B}}_{m},$ 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 ${mathrm{C}}_{59}mathrm{HN},$ we discuss the effect of organic functionalization, which is needed for device fabrication, on optical properties." @default.
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• W1994865038 date "2004-05-20" @default.
• W1994865038 modified "2023-09-27" @default.
• W1994865038 title "Tuning spectral properties of fullerenes by substitutional doping" @default.
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• W1994865038 doi "https://doi.org/10.1103/physrevb.69.201403" @default.
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