Table 1. Calculated Force-Field Parameters for the CsPbBr₃ Perovskite NC Core and the Ligand-Capped NC^a.

	NC core	acetate		phosphonate		sulfonate		primary amine		quaternary amine
Charges (NC core)
Cs	0.5068	0.5519		0.7794		0.5180		0.6354		0.4678
Pb	1.0136	1.1038		1.5588		1.0360		1.2708		0.9356
Br	–0.5068	–0.5519		–0.7794		–0.5180		–0.56354		–0.4678
σ (NC core)
Cs Cs	0.462	0.541		0.370		0.489		0.442		0.438
Cs Pb	0.354	0.390		0.364		0.329		0.3657		0.372
Cs Br	0.396	0.372		0.398		0.394		0.396		0.378
Pb Br	0.306	0.303		0.327		0.314		0.314		0.309
Pb Pb	0.604	0.643		0.632		0.621		0.632		0.620
Br Br	0.420	0.386		0.389		0.379		0.405		0.373
Charges (ligand anchors)
		O2D2	–0.4143	O2P1	–0.7381	O2S1	–0.2675	N3P3	–0.2792	N3P0	–0.2806
		C2O3	0.3766	O311	–0.6179	S3O1	0.3845	HGP2	0.2482	C334	–0.1637
				PG1	1.4247					C324	–0.047
				HGP1	0.3600					HGP5	0.1170
σ (ligand anchors to the NC core)
		Cs C2O3	0.425	Cs O2P1	0.353	Cs O2S1	0.249	Cs N3P3	0.498	Cs N3P0	0.465
		Pb C2O3	0.291	Pb O2P1	0.281	Pb O2S1	0.270	Pb N3P3	0.384	Pb N3P0	0.560
		Br C2O3	0.288	Br O2P1	0.316	Br O2S1	0.395	Br N3P3	0.353	Br N3P0	0.448
		Cs O2D2	0.331	Cs O311	0.341	Cs S3O1	0.470	Cs HGP2	0.349	Cs C334	0.327
		Pb O2D2	0.275	Pb O311	0.212	Pb S3O1	0.296	Pb HGP2	0.288	Pb C334	0.384
		Br O2D2	0.361	Br O311	0.343	Br S3O1	0.347	Br HGP2	0.144	Br C334	0.360
				Cs PG1	0.411					Cs C324	0.380
				Pb PG1	0.228					Pb C324	0.380
				Br PG1	0.393					Br C324	0.271
				Cs HGP1	0.136					Cs HGP5	0.277
				Pb HGP1	0.335					Pb HGP5	0.265
				Br HGP1	0.223					Br HGP5	0.196

^aCharges (q) are provided in elementary charge units, while the distances (σ) are reported in nm. Units are the default ones employed by the CP2K package.