Interplay of kernel shape and surface structure for NIR luminescence in atomically precise gold nanorods

Xian-Kai Wan, Xu-Shuang Han, Zong-Jie Guan, Wan-Qi Shi, Jiao-Jiao Li and Quan-Ming Wang ()
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Xian-Kai Wan: Key Laboratory of Organic Optoelectronics and Molecular Engineering of the Ministry of Education, Tsinghua University
Xu-Shuang Han: Key Laboratory of Organic Optoelectronics and Molecular Engineering of the Ministry of Education, Tsinghua University
Zong-Jie Guan: Key Laboratory of Organic Optoelectronics and Molecular Engineering of the Ministry of Education, Tsinghua University
Wan-Qi Shi: Key Laboratory of Organic Optoelectronics and Molecular Engineering of the Ministry of Education, Tsinghua University
Jiao-Jiao Li: Key Laboratory of Organic Optoelectronics and Molecular Engineering of the Ministry of Education, Tsinghua University
Quan-Ming Wang: Key Laboratory of Organic Optoelectronics and Molecular Engineering of the Ministry of Education, Tsinghua University

Nature Communications, 2024, vol. 15, issue 1, 1-10

Abstract: Abstract It is challenging to attain strong near-infrared (NIR) emissive gold nanoclusters. Here we show a rod-shaped cluster with the composition of [Au28(p-MBT)14(Hdppa)3](SO3CF3)2 (1 for short, Hdppa is N,N-bis(diphenylphosphino)amine, p-MBT is 4-methylbenzenethiolate) has been synthesized. Single crystal X-ray structural analysis reveals that it has a rod-like face-centered cubic (fcc) Au22 kernel built from two interpenetrating bicapped cuboctahedral Au15 units. 1 features NIR luminescence with an emission maximum at 920 nm, and the photoluminescence quantum yield (PLQY) is 12%, which is 30-fold of [Au21(m-MBT)12(Hdppa)2]SO3CF3 (2, m-MBT is 3-methylbenzenethiolate) with a similar composition and 60-fold of Au30S(S‑t‑Bu)18 with a similar structure. time-dependent DFT(TDDFT)calculations reveal that the luminescence of 1 is associated with the Au22 kernel. The small Stokes shift of 1 indicates that it has a very small excited state structural distortion, leading to high radiative decay rate (kr) probability. The emission of cluster 1 is a mixture of phosphorescence and thermally activated delayed fluorescence(TADF), and the enhancement of the NIR emission is mainly due to the promotion of kr rather than the inhibition of knr. This work demonstrates that the metal kernel and the surface structure are both very important for cluster-based NIR luminescence materials.

Date: 2024
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DOI: 10.1038/s41467-024-51642-w

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