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
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
Contributing organizations
Related projects
- Structure prediction of hybrid nanoparticles via artificial intelligence (HNP-AI)
- Häkkinen, Hannu
- Research Council of Finland
- NANOSTRUCTURED METAL – MOLECULE INTERFACES
- Häkkinen, Hannu
- Research Council of Finland
Ministry reporting: Yes
VIRTA submission year: 2022
JUFO rating: 2