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