A1 Journal article (refereed)
What Contributes to the Measured Chiral Optical Response of the Glutathione-Protected Au25 Nanocluster? (2023)

Monti, M., Matus, M. F., Malola, S., Fortunelli, A., Aschi, M., Stener, M., & Häkkinen, H. (2023). What Contributes to the Measured Chiral Optical Response of the Glutathione-Protected Au25 Nanocluster?. Acs Nano, 17(12), 11481-11491. https://doi.org/10.1021/acsnano.3c01309

JYU authors or editors

Publication details

All authors or editors: Monti, Marta; Matus, María Francisca; Malola, Sami; Fortunelli, Alessandro; Aschi, Massimiliano; Stener, Mauro; Häkkinen, Hannu

Journal or series: Acs Nano

ISSN: 1936-0851

eISSN: 1936-086X

Publication year: 2023

Publication date: 08/06/2023

Volume: 17

Issue number: 12

Pages range: 11481-11491

Publisher: American Chemical Society (ACS)

Publication country: United States

Publication language: English

DOI: https://doi.org/10.1021/acsnano.3c01309

Publication open access: Openly available

Publication channel open access: Partially open access channel

Publication is parallel published (JYX): https://jyx.jyu.fi/handle/123456789/87677

Abstract

The water-soluble glutathione-protected [Au25(GSH)18]−1 nanocluster was investigated by integrating several methodologies such as molecular dynamics simulations, essential dynamics analysis, and state-of-the-art time-dependent density functional theory calculations. Fundamental aspects such as conformational, weak interactions and solvent effects, especially hydrogen-bonds, were included and found to play a fundamental role in assessing the optical response of this system. Our analysis demonstrated not only that the electronic circular dichroism is extremely sensitive to the solvent presence but also that the solvent itself plays an active role in the optical activity of such system, forming a chiral solvation shell around the cluster. Our work demonstrates a successful strategy to investigate in detail chiral interfaces between metal nanoclusters and their environments, applicable, e.g., to chiral electronic interactions between clusters and biomolecules.

Keywords: gold; nanoparticles; clusters; molecular dynamics; density functional theory

Free keywords: gold; nanocluster; thiols; chirality; molecular dynamics; density functional theory; essential dynamics

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Ministry reporting: Yes

Reporting Year: 2023

JUFO rating: 3