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Size growth in gold nanoclusters is now better understood. Researchers identified two distinct growth pathways and structural evolution patterns, aiding precise synthesis.

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Area of Science:

  • * Nanomaterials Science
  • * Computational Chemistry
  • * Surface Science

Background:

  • * Size growth is a common phenomenon in nanomaterial synthesis, especially for gold nanoclusters.
  • * The underlying mechanisms of this growth are poorly understood due to limited structural data.
  • * Ligand-protected gold nanoclusters are of significant interest due to their unique properties.

Purpose of the Study:

  • * To elucidate the size growth mechanisms of ligand-protected gold nanoclusters.
  • * To predict the structures of larger gold nanoclusters based on known smaller ones.
  • * To provide a theoretical foundation for the controlled synthesis of gold nanoclusters.

Main Methods:

  • * Structural analysis to predict configurations of larger gold nanoclusters (Au42(SR)30 and Au52(SR)36).
  • * Density functional theory (DFT) investigations to study size growth pathways.
  • * Identification of structural evolution patterns during cluster growth.

Main Results:

  • * Two distinct size growth pathways were revealed: direct aggregation and a progressive 2e- hopping process.
  • * The 2e- hopping process transforms smaller clusters (e.g., Au22(SR)18) into larger ones (e.g., Au52(SR)36) through intermediates.
  • * Two structural evolution patterns were identified: addition of Au3+ or Au42+ units, and fusion of Au13 units.

Conclusions:

  • * The study enhances the fundamental understanding of size growth in ligand-protected gold nanoclusters.
  • * Findings provide a theoretical basis for the atomically precise synthesis of gold nanoclusters.
  • * Elucidating growth mechanisms is crucial for tailoring nanocluster properties.