Figure 3: DFT-optimized structure of (Ag25Au25(DMBT)18(PET)18)2−.
From: Structure-conserving spontaneous transformations between nanoparticles
The geometry of (Ag25Au25(DMBT)18(PET)18)2− adduct (with II on the left and I on the right) obtained from DFT-optimization of the structure obtained from a force-field-based molecular docking simulation (shown in Supplementary Fig. 9). The hydrogen atoms are omitted from the ligands for clarity. Colour code for the atoms: Au (red), Ag (green), S (yellow) and C (blue). DMBT is 2,4-dimethylbenzenethiol and PET is 2-phenylethanethiol.
