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Structural predictions of thiolate-protected gold nanoclusters: Via the redistribution of Au-S "staple" motifs on known cores

Physical Chemistry Chemical Physics, ISSN: 1463-9076, Vol: 22, Issue: 29, Page: 16624-16629
2020
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Four new atomic structures of thiolate-protected gold nanoclusters, namely, Au27(SR)20-, Au32(SR)21-, Au34(SR)23-, and Au36(SR)25-, were predicted via the redistribution of Au-S "staple"motifs on the known Au13 core from experimentally determined Au23(SR)16- and the Au20 core from crystallized Au30(SR)18. Density functional theory calculations show that these structures have large highest occupied molecular orbital-lowest unoccupied molecular orbital gaps and positive vibrational frequencies, indicating their high stabilities. Furthermore, a series of more stable theoretical structures were predicted by introducing triply coordinated μ3-sulfido (μ3-S) motifs to the cores of Au27(SR)20-, Au32(SR)21-, Au34(SR)23-, and Au36(SR)25-. These predicted structures can further confirm the effectiveness and rationality of the ligand-binding strategy for the structural prediction of thiolate-protected gold nanoclusters by redistributing the Au-S "staple"motifs on known cores. This journal is

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