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Mechanistic insights into Ag+ induced size-growth from [Au6(DPPP)4]2+ to [Au7(DPPP)4]2+ clusters.

ABSTRACT: The size conversion of atomically precise metal nanoclusters lays the foundation to elucidate the inherent structure-activity correlations on the nanometer scale. Herein, the mechanism of the Ag+-induced size growth from [Au6(dppp)4]2+ to [Au7(dppp)4]3+ (dppp is short for 1,3-bis(diphenylphosphino)propane) is studied via density functional theory (DFT) calculations. In the absence of extra Au sources, the one "Au+" addition was found to be regulated by the Ag+ doping induced Au-activation, i.e., the formation of formal Au(i) blocks via the Ag+ alloying processes. The Au(i) blocks could be extruded from the core structure in the formed Au-Ag alloy clusters, triggering a facile Au+ migration to the Au6 precursor to form the Au7 product. This study sheds light on the structural and stability changes of gold nanoclusters upon the addition of Ag+ and will hopefully benefit the development of more metal ion-induced size-conversion of metal nanoclusters.

SUBMITTER: Lv Y 

PROVIDER: S-EPMC9470060 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature

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Mechanistic insights into Ag<sup>+</sup> induced size-growth from [Au<sub>6</sub>(DPPP)<sub>4</sub>]<sup>2+</sup> to [Au<sub>7</sub>(DPPP)<sub>4</sub>]<sup>2+</sup> clusters.

Lv Ying Y   Wu Xiaohang X   He Shuping S   Yu Haizhu H  

Nanoscale advances 20220704 18

The size conversion of atomically precise metal nanoclusters lays the foundation to elucidate the inherent structure-activity correlations on the nanometer scale. Herein, the mechanism of the Ag<sup>+</sup>-induced size growth from [Au<sub>6</sub>(dppp)<sub>4</sub>]<sup>2+</sup> to [Au<sub>7</sub>(dppp)<sub>4</sub>]<sup>3+</sup> (dppp is short for 1,3-bis(diphenylphosphino)propane) is studied <i>via</i> density functional theory (DFT) calculations. In the absence of extra Au sources, the one "Au  ...[more]

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