Issue 26, 2022

New structural insights into the stability of Au22(SR)16 nanocluster under ring model guidance

Abstract

This study presents thorough structural insights into the stability of crystallized Au22(SAdm)16 (HSAdm = 1-adamantanethiol) nanocluster. With the recently developed Ring Model for describing the interaction between inner gold cores and outer protecting ligands in thiolate-protected gold nanoclusters, the experimental spontaneous transformation from the crystallized Au22(SAdm)16 to Au21(SAdm)15 could be well understood as structurally unfavorable for the current Au22(SAdm)16 and could also be attributed to the weaker aurophilic interaction between the inner Au4 core and the surrounding rings in Au22(SAdm)16 over that in Au21(SAdm)15. Furthermore, with the Ring Model and the grand unified model, two new Au22(SCH3)16 isomers with evident lower energies, higher HOMO–LUMO gaps as well as distinct optical properties over the available crystallized isomer were obtained. This study deepens the current knowledge on the structure of the Au22(SR)16 cluster from a new structural point of view and also confirms the validity as well as practicability of the Ring Model in understanding and predicting the stable structures of thiolate-protected gold nanoclusters.

Graphical abstract: New structural insights into the stability of Au22(SR)16 nanocluster under ring model guidance

Supplementary files

Article information

Article type
Paper
Submitted
26 jan 2022
Accepted
13 jun 2022
First published
14 jun 2022

Phys. Chem. Chem. Phys., 2022,24, 15920-15924

New structural insights into the stability of Au22(SR)16 nanocluster under ring model guidance

W. Han, E. Wang and W. W. Xu, Phys. Chem. Chem. Phys., 2022, 24, 15920 DOI: 10.1039/D2CP00421F

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