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Nano Research 2022, 15(8): 7742-7751 https://doi.org/10.1007/s12274-022-4364-9
Research Article | Issue | Published: 31 May 2022

Three-stage alloying of [Ag44(p-MBA)30]4− cluster with [Au2(p-NTP)2Cl]−

Show Author's Information Baoyu Huang,  Xiaomei Zhao,  Yong Pei( )
Department of Chemistry, Key Laboratory of Environmentally Friendly Chemistry and Applications of Ministry of Education, Key Laboratory for Green Organic Synthesis and Application of Hunan Province, Xiangtan University, Xiangtan 411105, China
Keywords:
density functional theory (DFT) calculations, metal cluster, alloying mechanism, metal exchange
Topics:
Density functional theory
Cite this article:
Huang B, Zhao X, Pei Y. Three-stage alloying of [Ag44(p-MBA)30]4− cluster with [Au2(p-NTP)2Cl]−. Nano Research, 2022, 15(8): 7742-7751. https://doi.org/10.1007/s12274-022-4364-9
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Abstract Full text Electronic supplementary material About this article

Precise control of alloying sites has long been a challenge, yet little has been achieved in the atomic-level manipulation of metallic nanomaterials. This study reported a three-stage metal and motif exchange mechanism of alloying reaction of an atomically precise ligand-protected [Ag44(p-MBA)30]4− (p-MBA = para-mercaptobenzoic acid) cluster with [Au2(p-NTP)2Cl]− (p-MBA = para-mercaptobenzoic acid). During the first stage (Stage I), an exchange of ligand-shell metal atoms took place. During the second stage (Stage II), the motif exchanged on the [AuAg43(p-MBA)30]4− cluster. During the third stage (Stage III), the Au(I) atom in the ligand-shell was swapped with a Ag(0) atom of the icosahedral Ag12-core. The density functional theory (DFT) calculation results demonstrated that the metal exchange proceeded via different mechanisms at the different reaction stages. In reaction Stages I and II, the metal exchange proceeded via formation of a dianionic [Ag44(p-MBA)30]4−-[Au2(p-NTP)2Cl]− intermediate and then broke and recombined with the ligand-shell. In Stage III, the diffusion of the Au(I) to icosahedral Ag12-core (Stage III) was proceeded via a motif catalyzed heterometal atom diffusion mechanism. We hope that this work will provide a new perspective for the precise control of alloy position in alloyed nanomaterials.


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About this article

Three-stage alloying of [Ag44(p-MBA)30]4− cluster with [Au2(p-NTP)2Cl]−

Show Author's information Baoyu Huang, Xiaomei Zhao, Yong Pei( )
Department of Chemistry, Key Laboratory of Environmentally Friendly Chemistry and Applications of Ministry of Education, Key Laboratory for Green Organic Synthesis and Application of Hunan Province, Xiangtan University, Xiangtan 411105, China

Abstract

Precise control of alloying sites has long been a challenge, yet little has been achieved in the atomic-level manipulation of metallic nanomaterials. This study reported a three-stage metal and motif exchange mechanism of alloying reaction of an atomically precise ligand-protected [Ag44(p-MBA)30]4− (p-MBA = para-mercaptobenzoic acid) cluster with [Au2(p-NTP)2Cl]− (p-MBA = para-mercaptobenzoic acid). During the first stage (Stage I), an exchange of ligand-shell metal atoms took place. During the second stage (Stage II), the motif exchanged on the [AuAg43(p-MBA)30]4− cluster. During the third stage (Stage III), the Au(I) atom in the ligand-shell was swapped with a Ag(0) atom of the icosahedral Ag12-core. The density functional theory (DFT) calculation results demonstrated that the metal exchange proceeded via different mechanisms at the different reaction stages. In reaction Stages I and II, the metal exchange proceeded via formation of a dianionic [Ag44(p-MBA)30]4−-[Au2(p-NTP)2Cl]− intermediate and then broke and recombined with the ligand-shell. In Stage III, the diffusion of the Au(I) to icosahedral Ag12-core (Stage III) was proceeded via a motif catalyzed heterometal atom diffusion mechanism. We hope that this work will provide a new perspective for the precise control of alloy position in alloyed nanomaterials.

Keywords: density functional theory (DFT) calculations, metal cluster, alloying mechanism, metal exchange

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Publication history
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Acknowledgements

Publication history

Received: 03 February 2022
Revised: 22 March 2022
Accepted: 25 March 2022
Published: 31 May 2022
Issue date: August 2022

Copyright

© Tsinghua University Press 2022

Acknowledgements

Acknowledgements

This work was supported by the National Natural Science Foundation of China (Nos. 91961121, 21773201, and 21422305) and the Project of Innovation Team of the Ministry of Education (No. IRT_17R90).

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