A1 Journal article (refereed)
A topological isomer of the Au25(SR)18− nanocluster (2020)

Matus, M. F., Malola, S., Kinder Bonilla, E., Barngrover, B. M., Aikens, C. M., & Häkkinen, H. (2020). A topological isomer of the Au25(SR)18− nanocluster. Chemical Communications, 56(58), 8087-8090. https://doi.org/10.1039/d0cc03334k

JYU authors or editors

Matus Cortés, Maria
Malola, Sami
Häkkinen, Hannu

Publication details

All authors or editors: Matus, María Francisca; Malola, Sami; Kinder Bonilla, Emily; Barngrover, Brian M.; Aikens, Christine M.; Häkkinen, Hannu

Journal or series: Chemical Communications

ISSN: 1359-7345

eISSN: 1364-548X

Publication year: 2020

Volume: 56

Issue number: 58

Pages range: 8087-8090

Publisher: Royal Society of Chemistry

Publication country: United Kingdom

Publication language: English

DOI: https://doi.org/10.1039/d0cc03334k

Publication open access: Not open

Publication channel open access:

Publication is parallel published: https://par.nsf.gov/biblio/10210390

Abstract

Energetically low-lying structural isomers of the much-studied thiolate-protected gold cluster Au25(SR)18- are discovered from extensive (80 ns) molecular dynamics (MD) simulations using the reactive molecular force field ReaxFF and confirmed by density functional theory (DFT). A particularly interesting isomer is found, which is topologically connected to the known crystal structure by a low-barrier collective rotation of the icosahedral Au13 core. The isomerization takes place without breaking of any Au-S bonds. The predicted isomer is essentially iso-energetic with the known Au25(SR)18- structure, but has a distinctly different optical spectrum. It has a significantly larger collision cross-section as compared to that of the known structure, which suggests it could be detectable in gas phase ion-mobility mass spectrometry.

Keywords: nanoparticles; isomerism

Fields of science: