| Sumario: | The luminescence property of thiolated gold nanoclusters (Au NCs) is thought to involve the Au(I)-thiolate motifs on the NC surface; however, this hypothesis remains largely unexplored because of the lack of precise molecular composition and structural information of highly luminescent Au NCs. Here we report a new red-emitting thiolated Au NC, which has a precise molecular formula of Au(SR) and exhibits intense luminescence. Interestingly, this new Au(SR) species shows distinctively different absorption and emission features from the previously reported Au(SR), Au(SR), and Au(SR). In stark contrast, Au(SR) luminesces intensely at ~665 nm with a high quantum yield of ~8%, while the other three Au NCs show very weak luminescence. Our results indicate that the luminescence of Au(SR) originates from the long Au(I)-thiolate motifs on the NC surface via the aggregation-induced emission pathway. Structure prediction by density functional theory suggests that Au(SR) has two RS-[Au-SR] and two RS-[Au-SR] motifs, interlocked and capping on a prolate Au core. This predicted structure is further verified experimentally by Au L-edge X-ray absorption fine structure analysis.
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