Effect of Ligands on the Stability of Gold Nanoclusters

Evangelina Pensa, Luis Azofra Mesa, Roberto C. Salvarezza, Pilar Carro

Research output: Contribution to journalArticlepeer-review

6 Scopus citations


Gold nanoclusters (AuNCs) are atomic architectures that can be precisely tailored for catalytic applications. In this work, we studied two benchmark AuNCs, Au25(SR)18 and Au144(SR)60, covered by aromatic and aliphatic ligands to envision how the 3D structure of the ligand impacts the stability of the nanomaterial. Surprisingly, we found that increasing the alkanethiol length has a poor or null effect on the stability of the AuNCs, a trend opposite to that on Au(111) surfaces. When considering the aromatic or aliphatic nature, the AuNC stability follows the same trend as on Au(111): the thermodynamical stability is dictated by the ligand density rather than its chemical nature, where the aliphatic ligand imparts more stability than the aromatic one. Our findings provide a tool to predict how an ultrasmall gold core can interact with the environment, substrate, and themselves according to the stability of its protecting ligand shell.
Original languageEnglish (US)
Pages (from-to)6475-6480
Number of pages6
JournalThe Journal of Physical Chemistry Letters
StatePublished - Jul 11 2022
Externally publishedYes

Bibliographical note

KAUST Repository Item: Exported on 2022-09-14
Acknowledgements: E.P. would like to thank LMU Gateway and Prof. Tim Liedl for his support. R.C.S. thanks for the financial support from ANPCyT (PICT 2016-0679). L.M.A. thanks the KAUST Supercomputing Laboratory using the supercomputer Shaheen II for providing the computational resources.
This publication acknowledges KAUST support, but has no KAUST affiliated authors.

ASJC Scopus subject areas

  • General Materials Science


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