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Journal Article

Intense fluorescence of Au20

MPS-Authors
http://pubman.mpdl.mpg.de/cone/persons/resource/persons21549

Ghiringhelli,  Luca M.
Theory, Fritz Haber Institute, Max Planck Society;

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Fulltext (public)

Au20 J Chem Phys.pdf
(Any fulltext), 3MB

Supplementary Material (public)

Au20_SI.pdf
(Supplementary material), 322KB

Citation

Yu, C., Harbich, W., Sementa, L., Ghiringhelli, L. M., Apra, E., Stener, M., et al. (2017). Intense fluorescence of Au20. The Journal of Chemical Physics, 147(7): 074301. doi:10.1063/1.4996687.


Cite as: http://hdl.handle.net/11858/00-001M-0000-002D-C758-2
Abstract
Ligand-protected Au clusters are non-bleaching fluorescence markers in bio- and medical applications. Here we show that their fluorescence can be an intrinsic property of the Au cluster itself. We find a very intense and sharp fluorescence peak located at λ=739.2 nm (1.68 eV) for Au20 clusters in a Ne matrix held at 6 K. The fluorescence reflects the Highest Occupied Molecular Orbital-Lowest Unoccupied Molecular Orbital (HOMO-LUMO) diabatic bandgap of the cluster. Au20 shows a very rich absorption fine structure reminiscent of well defined molecule-like quantum levels. These levels are resolved since Au20 has only one stable isomer (tetrahedral); therefore our sample is mono-disperse in cluster size and conformation. Density-functional theory (DFT) and time-dependent DFT calculations clarify the nature of optical absorption and predict both main absorption peaks and intrinsic fluorescence in fair agreement with experiment.