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Two Size Growth Patterns from Au22(SR)18
Jiao Peng1, Yingzi Tan1, Linghui Lu1
1Department of Biology and Chemistry, Hunan University of Science and Engineering, Yongzhou 425199, China.
None:
Size growth is common in nanomaterial synthesis, particularly for gold nanoclusters, yet its mechanism remains poorly understood due to a lack of structural data. In this work, based on the known face-centered cubic structures of Au22(SR)18 and Au32(SR)24, we predicted the configurations of Au42(SR)30 and Au52(SR)36 via structural analysis. Density functional theory investigations of the size growth from Au22(SR)18 to Au32(SR)24, Au42(SR)30, and Au52(SR)36 clusters revealed two distinct pathways: first, a direct aggregation mechanism; and second, a progressive 2e̅ hopping process that transforms 4e̅ Au22(SR)18 through a series of intermediates into 16e̅ Au52(SR)36 clusters. We further identified two structural evolution patterns: one involving the addition of Au3+ or Au42+ units, and the other proceeding via the fusion of Au13 units. These findings enhance our fundamental understanding of growth in ligand-protected gold nanoclusters and provide a theoretical basis for their atomically precise synthesis.
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