Hetero and Homo Metal Exchange of Au25(SR)18 - and Ag25(SR)18 - Clusters with Metal-Thiolate Complexes: Ab Initio Molecular Dynamics Simulation Studies.
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; : e2403520, 2024 Aug 07.
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| MEDLINE
| ID: mdl-39109564
ABSTRACT
The hetero and homo metal exchange of Au25(SR)18 - and Ag25(SR)18 - nanoclusters with metal-thiolate (M-SR) complexes (AuI(SR), AgI(SR), CuI(SR), and CuII(SR)2) are studied using ab initio molecular dynamics (AIMD) simulations. The AIMD simulation results unveil that the M-SR complexes directly displace Au(SR) or Ag(SR) units on the gold or silver core surface through an "anchoring effect". The whole process of metal-exchange reactions can be divided into three steps, including the adsorption of M-SR complexes on clusters, the formation of new staple motif, and the displacement of Au(SR) or Ag(SR) units by M-SR complexes. The key role of sulfur atoms in metal exchange reactions in M-SR complexes is revealed, which facilitates formation of new staple motifs and doping of M-SR complexes into gold and silver cores. This work provides a theoretical basis for further exploring the metal exchange reaction between noble metal nanoclusters and metal-thiolate complexes, as well as the isotope exchange reactions.
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Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Ano de publicação:
2024
Tipo de documento:
Article