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Au33-S)(0e) elementary block: new insights into ligated gold clusters with μ3-sulfido motifs

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Abstract

An understanding of the structural stability and formation mechanism of ligated gold nanoclusters with triply coordinated μ3-sulfido (μ3-S) motifs is important not only for gold chemistry but also for the design of more effective catalysts or drug carriers for various applications. In this article, a new elementary block Au33-S) with zero valence electrons [referred to as Au33-S)(0e)] has been identified, which describes all crystallized ligated gold clusters with μ3-S motifs, in conjunction with the previously reported Au3(2e) and Au4(2e) elementary blocks, in a grand unified model (GUM). This Au33-S)(0e) elementary block has a tripod structure with the S atom bonding to three Au atoms in a μ3 bridging mode, and can be considered as a μ3-S atom balancing out the 2e valence electrons of the Au3(2e) block. Using Au33-S) as a building block, a special group of quasi-fullerene hollow-cage [Au3n3-S)2n]n gold(I) μ3-S clusters are designed, which exhibit high stabilities. In addition, a series of theoretical structures are predicted to be increasingly stable after introducing μ3-S atoms, based on the crystallized clusters. Overall, the introduction of a Au33-S)(0e) elementary block can help with the understanding of diverse structures of ligated gold clusters with μ3-S motifs, thereby assisting the rational design of new forms of gold nanoclusters.

Graphical abstract: Au3(μ3-S)(0e) elementary block: new insights into ligated gold clusters with μ3-sulfido motifs

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Publication details

The article was received on 17 May 2017, accepted on 08 Jun 2017 and first published on 09 Jun 2017


Article type: Paper
DOI: 10.1039/C7NR03508J
Citation: Nanoscale, 2017, Advance Article
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    Au33-S)(0e) elementary block: new insights into ligated gold clusters with μ3-sulfido motifs

    W. W. Xu, X. C. Zeng and Y. Gao, Nanoscale, 2017, Advance Article , DOI: 10.1039/C7NR03508J

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