Extended Data Fig. 1: Classification of ligand binding modes.
From: Designer phospholipid capping ligands for soft metal halide nanocrystals
a, A typical map of configurations observed in replica-exchange MD simulations of the PC ligand on the (100) FAPbBr3 surface. dN-slab and dP-slab define distances from the ligand head groups (nitrogen and phosphorus atoms, correspondingly) to the middle atomic plane of the slab. Four well-defined clusters of configurations correspond to the different binding modes of the ligand (Fig. 2). The diffuse region at large ligand-slab separations corresponds to free ligands. b–e, Snapshots of the observed binding modes - BM2 (b), BM3 (c), BM1 (d) and BM2′ (e).