Fig. 2: Binding of zwitterionic ligands to the FAPbBr3 NC surface.
From: Designer phospholipid capping ligands for soft metal halide nanocrystals

a, Schematics of different modes for binding of zwitterionic ligands, whose plausibility was assessed with replica-exchange MD simulations. b, Evolution of the BM populations, computed in a 50-ns-long replica-exchange MD simulation of a single PC ligand that was initially placed on the pristine FABr-rich (100) surface of FAPbBr3. BM3 prevails in the ensemble in the late stages of the simulation. c, Results of a REDOR NMR experiment for 31P–207Pb coupling supports the theoretical prediction of surface anchoring with the phosphate group. Theoretical REDOR curves were calculated using conformations obtained from the MD simulations. d, FTIR spectroscopy analysis of the (P–O) stretching region, wherein the P–O bond weakening on ligand binding (that is, P–O–Pb bridge formation) shifts the signal to lower frequencies. νas, asymmetric stretching vibration.