Hetero and Homo Metal Exchange of Au 25 (SR) 18 - and Ag 25 (SR) 18 - Clusters with Metal-Thiolate Complexes: Ab Initio Molecular Dynamics Simulation Studies
The hetero and homo metal exchange of Au (SR) and Ag (SR) nanoclusters with metal-thiolate (M-SR) complexes (Au (SR), Ag (SR), Cu (SR), and Cu (SR) ) are studied using ab initio molecular dynamics (AIMD) simulations. The AIMD simulation results unveil that the M-SR complexes directly displace Au(SR)...
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Published in | Small (Weinheim an der Bergstrasse, Germany) p. e2403520 |
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Main Authors | , , , |
Format | Journal Article |
Language | English |
Published |
Germany
07.08.2024
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Subjects | |
Online Access | Get full text |
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Summary: | The hetero and homo metal exchange of Au
(SR)
and Ag
(SR)
nanoclusters with metal-thiolate (M-SR) complexes (Au
(SR), Ag
(SR), Cu
(SR), and Cu
(SR)
) 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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ISSN: | 1613-6810 1613-6829 |
DOI: | 10.1002/smll.202403520 |