A1 Journal article (refereed)
Tailoring Vacancy Defects in Isolated Atomically Precise Silver Clusters through Mercury-Doped Intermediates (2023)

Chakraborty, P., Malola, S., Weis, P., Neumaier, M., Karsten Schneider, E., Häkkinen, H., & Kappes, M. M. (2023). Tailoring Vacancy Defects in Isolated Atomically Precise Silver Clusters through Mercury-Doped Intermediates. Journal of Physical Chemistry Letters, 14(51), 11659-11664. https://doi.org/10.1021/acs.jpclett.3c02866

JYU authors or editors

Publication details

All authors or editors: Chakraborty, Papri; Malola, Sami; Weis, Patrick; Neumaier, Marco; Karsten Schneider, Erik; Häkkinen, Hannu; Kappes, Manfred M.

Journal or series:  Journal of Physical Chemistry Letters

ISSN: 1948-7185

eISSN: 1948-7185

Publication year: 2023

Publication date: 18/12/2023

Volume: 14

Issue number: 51

Pages range: 11659-11664

Publisher: American Chemical Society (ACS)

Publication country: United States

Publication language: English

DOI: https://doi.org/10.1021/acs.jpclett.3c02866

Publication open access: Not open

Publication channel open access: 

Publication is parallel published (JYX): https://jyx.jyu.fi/handle/123456789/93518

Abstract

Vacancy defects are known to have significant effects on the physical and chemical properties of nanomaterials. However, the formation and structural dynamics of vacancy defects in atomically precise coinage metal clusters have hardly been explored due to the challenges associated with isolation of such defected clusters. Herein, we isolate [Ag28(BDT)12]2– (BDT is 1,3-benzenedithiol), a cluster with a “missing atom” site compared to [Ag29(BDT)12]3–, whose precise structure is known from X-ray diffraction. [Ag28(BDT)12]2– was formed in the gas-phase by collisional heating of [Ag28Hg(BDT)12]2–, a Hg-doped analogue of the parent cluster. The structural changes resulting from the loss of the Hg heteroatom were investigated by trapped ion mobility mass spectrometry. Density functional theory calculations were performed to provide further insights into the defect structures, and molecular dynamics simulations revealed defect site-dependent structural relaxation processes.

Keywords: nanoparticles; clusters; doping (semiconductor technology); silver; mercury

Free keywords: cluster structure; defects; defects in solids; mercury; metal clusters

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Ministry reporting: Yes

Reporting Year: 2023

Preliminary JUFO rating: 3