A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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-tekijät tai -toimittajat

Sabooni Asre Hazer, Maryam
Malola, Sami
Häkkinen, Hannu

Julkaisun tiedot

Julkaisun kaikki tekijät tai toimittajat: Sabooni Asre Hazer, Maryam; Malola, Sami; Häkkinen, Hannu

Lehti tai sarja: Chemical Communications

ISSN: 1359-7345

eISSN: 1364-548X

Julkaisuvuosi: 2022

Volyymi: 58

Lehden numero: 19

Artikkelin sivunumerot: 3218-3221

Kustantaja: Royal Society of Chemistry

Julkaisumaa: Britannia

Julkaisun kieli: englanti

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

Julkaisun avoin saatavuus: Avoimesti saatavilla

Julkaisukanavan avoin saatavuus: Osittain avoin julkaisukanava

Julkaisu on rinnakkaistallennettu (JYX): https://jyx.jyu.fi/handle/123456789/80404

Tiivistelmä

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.

YSO-asiasanat: nanohiukkaset; klusterit; kulta; isomeria; molekyylidynamiikka