A1 Journal article (refereed)
Isomer dynamics of the [Au6(NHC-S)4]2+ nanocluster (2022)

Sabooni Asre Hazer, M., Malola, S., & Häkkinen, H. (2022). Isomer dynamics of the [Au6(NHC-S)4]2+ nanocluster. Chemical Communications, 58(19), 3218-3221. https://doi.org/10.1039/d2cc00676f

JYU authors or editors

Sabooni Asre Hazer, Maryam
Malola, Sami
Häkkinen, Hannu

Publication details

All authors or editors: Sabooni Asre Hazer, Maryam; Malola, Sami; Häkkinen, Hannu

Journal or series: Chemical Communications

ISSN: 1359-7345

eISSN: 1364-548X

Publication year: 2022

Volume: 58

Issue number: 19

Pages range: 3218-3221

Publisher: Royal Society of Chemistry

Publication country: United Kingdom

Publication language: English

DOI: https://doi.org/10.1039/d2cc00676f

Publication open access: Openly available

Publication channel open access: Partially open access channel

Publication is parallel published (JYX): https://jyx.jyu.fi/handle/123456789/80404

Abstract

The use of metal nanoclusters is strongly reliant on their size and configuration; hence, studying the potential isomers of a cluster is extremely beneficial in understanding their performance. In general, the prediction and identification of isomer structures and their properties can be challenging and computationally expensive. Our work describes an investigation to find local isomers for the previously experimentally characterized small gold cluster [Au6(NHC-S)4]2+ protected by bidentate mixed carbene-thiolate ligands. We employ the molecular dynamics simulation method where the interatomic forces are calculated from density functional theory. We find several isomers that are more stable than the isomer corresponding to the experimental crystal structure, as well as a significant impact of the finite-temperature atom dynamics on the electronic structure and optical properties. Our work highlights the growing need to investigate ligand-stabilized metal clusters to uncover isomerism and temperature effects on their properties.

Keywords: nanoparticles; clusters; gold; isomerism; molecular dynamics