A1 Journal article (refereed)
Atomistic View of the Energy Transfer in a Fluorophore-Functionalized Gold Nanocluster (2023)

Pyo, K., Matus, M. F., Hulkko, E., Myllyperkiö, P., Malola, S., Kumpulainen, T., Häkkinen, H., & Pettersson, M. (2023). Atomistic View of the Energy Transfer in a Fluorophore-Functionalized Gold Nanocluster. Journal of the American Chemical Society, 145(27), 14697-14704. https://doi.org/10.1021/jacs.3c02292

JYU authors or editors

Publication details

All authors or editorsPyo, Kyunglim; Matus, María Francisca; Hulkko, Eero; Myllyperkiö, Pasi; Malola, Sami; Kumpulainen, Tatu; Häkkinen, Hannu; Pettersson, Mika

Journal or seriesJournal of the American Chemical Society



Publication year2023

Publication date28/06/2023


Issue number27

Pages range14697-14704

PublisherAmerican Chemical Society (ACS)

Publication countryUnited States

Publication languageEnglish


Publication open accessOpenly available

Publication channel open accessPartially open access channel

Publication is parallel published (JYX)https://jyx.jyu.fi/handle/123456789/88740


Understanding the dynamics of Förster resonance energy transfer (FRET) in fluorophore-functionalized nanomaterials is critical for developing and utilizing such materials in biomedical imaging and optical sensing applications. However, structural dynamics of noncovalently bound systems have a significant effect on the FRET properties affecting their applications in solutions. Here, we study the dynamics of the FRET in atomistic detail by disclosing the structural dynamics of the noncovalently bound azadioxotriangulenium dye (KU) and atomically precise gold nanocluster (Au25(p-MBA)18, p-MBA = para-mercaptobenzoic acid) with a combination of experimental and computational methods. Two distinct subpopulations involved in the energy transfer process between the KU dye and the Au25(p-MBA)18 nanoclusters were resolved by time-resolved fluorescence experiments. Molecular dynamics simulations revealed that KU is bound to the surface of Au25(p-MBA)18 by interacting with the p-MBA ligands as a monomer and as a π–π stacked dimer where the center-to-center distance of the monomers to Au25(p-MBA)18 is separated by ∼0.2 nm, thus explaining the experimental observations. The ratio of the observed energy transfer rates was in reasonably good agreement with the well-known 1/R6 distance dependence for FRET. This work discloses the structural dynamics of the noncovalently bound nanocluster-based system in water solution, providing new insight into the dynamics and energy transfer mechanism of the fluorophore-functionalized gold nanocluster at an atomistic level.

Keywordsenergy transferfluorescencegold

Free keywordsdyes and pigments; energy transfer; fluorescence; gold; nanoclusters

Contributing organizations

Ministry reportingYes

Reporting Year2023

JUFO rating3

Last updated on 2024-15-05 at 13:13