Extended Data Fig. 2: Generality of the prediction that zwitterionic ligands tend to displace both A and X ions from the perovskite surfaces. | Nature

Extended Data Fig. 2: Generality of the prediction that zwitterionic ligands tend to displace both A and X ions from the perovskite surfaces.

From: Designer phospholipid capping ligands for soft metal halide nanocrystals

Extended Data Fig. 2

a–f, Evolution of binding mode populations in replica-exchange MD simulations of single PC (a,b,c) and PEA (d,e,f) ligand molecules on the FAPbBr3 surface (a,d), (001) CsPbBr3 surface (b,e), and (010) CsPbBr3 surface (c,f). Binding with a displacement of both A and X ions (BM3) is thermodynamically preferred in all studied systems. *Crystallographic orientations refer to the primitive unit cell of CsPbBr3 (see Supplementary Note 1 for more details).

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