Scientific Achievement

Generated and analyzed a dataset of phosphine-stabilized Au nanoclusters to learn the effect of ligand-stabilization on morphology, bonding, and accessibility of new synthesis products, and revealed that ligands are a necessary component of accurate nanocluster modeling.

Significance and Impact

This method helped resolve the poorly understood yet critical role of ligation in stabilizing atomically-precise geometries of gold nanoclusters, whose high catalytic activity and optical responses are controlled by such geometries.

Research Details

  • Generated and calculated with DFT >10,000 phosphine-stabilized Au nanoclusters with less than 13 Au atoms¬†
  • Developed ligation algorithm for generating structures
  • Constructed stability diagrams to predict new products
  • Correlated bonding effects including the s-d hybridization in Au with stability

Publication Details

  1. McCandler, J. Dahl, K. Persson. ACS Nano 17, 2, 1012 (2023). 

DOI: 10.1021/acsnano.2c07223