Sub-ångström bond length tuning enhances photoluminescence quantum yield in copper nanoclusters

Li Tang, Wei Zhang, Qikai Han, Bin Wang, Meng Zhou () and Shuxin Wang ()
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Li Tang: Qingdao University of Science and Technology, Key Laboratory of Optic-Electric Sensing and Analytical Chemistry for Life Science, MOE, College of Chemistry and Molecular Engineering
Wei Zhang: University of Science and Technology of China, Hefei National Research Centre for Physical Sciences at the Microscale, Department of Chemical Physics
Qikai Han: Qingdao University of Science and Technology, College of Materials Science and Engineering
Bin Wang: Qingdao University of Science and Technology, College of Materials Science and Engineering
Meng Zhou: University of Science and Technology of China, Hefei National Research Centre for Physical Sciences at the Microscale, Department of Chemical Physics
Shuxin Wang: Qingdao University of Science and Technology, Key Laboratory of Optic-Electric Sensing and Analytical Chemistry for Life Science, MOE, College of Chemistry and Molecular Engineering

Nature Communications, 2025, vol. 16, issue 1, 1-11

Abstract: Abstract Understanding how atomic-scale structure dictates light emission in metal nanoclusters is central to designing efficient luminophores. Despite decades of intensive investigation into their photoluminescence, a clear quantitative link between metal-metal bonding and emission efficiency is still lacking. Here we show that quantitatively modulating Cu-Cu bond distances during crystallization of Cu6(SR)6 nanoclusters enables a direct correlation between structure and emission performance. By synthesizing a series of Cu6(SR)6 nanoclusters with quantitatively modulated Cu-Cu bond lengths, we reveal an exponential relationship between bond distance and photoluminescence quantum yield (PLQY), and a linear correlation with emission energy. Density functional theory (DFT) calculations and ultrafast spectroscopy demonstrate that the enhanced PLQY arises from reduced HOMO-LUMO overlap induced by extended Cu-Cu distances, which promotes greater orbital localization. Simultaneously, the associated widening of the electronic gap suppresses non-radiative decay via the energy-gap law, further contributing to the increase in PLQY. This work establishes a quantitative relationship between Cu-Cu bond distance and quantum yield in Cu clusters, providing a general design framework for achieving high-efficiency emitters through quantitative bond-length engineering.

Date: 2025
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DOI: 10.1038/s41467-025-65739-3

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