. 2022 Jun 1;126(23):9898–9908. doi: 10.1021/acs.jpcc.2c00600

Table 2. Calculated Theoretical and Structural Properties for the CsPbBr₃ Perovskite Bulk, the NC Core, and the Ligand-Capped NC: The Binding Energy (kcal mol^–1), Bulk Modulus (GPa), and Young’s Modulus (GPa)^a.

Bulk Modulus (GPa)
analytical value (GULP⁸¹ and VRH average⁸²)							ref⁶⁰	ref⁶¹	ref⁶²
acetate	phosphonate	sulfonate	primary amine	quaternary amine	NC core	bulk	bulk	bulk	bulk
12.1	20.0	10.7	15.1	10.3	10.8	9.7	15.5	23.5	21

numerical extrapolation (BMEOS)⁶³
acetate	phosphonate	sulfonate	primary amine	quaternary amine	NC core	bulk	bulk and QM ref.
12.9	22.4	12.1	10.5	15.1	10.9	11.2	14.2

Young’s Modulus (GPa)
analytical value (GULP⁸¹), the (101) face							ref⁶⁰
acetate	phosphonate	sulfonate	primary amine	quaternary amine	NC core	bulk	bulk
11.4	20.9	8.8	11.5	7.1	16.7	14.3	15.8

Their units of measurement are the default ones employed by the GULP package:⁸¹ both properties are reported in GPa.

Table 2. Calculated Theoretical and Structural Properties for the CsPbBr3 Perovskite Bulk, the NC Core, and the Ligand-Capped NC: The Binding Energy (kcal mol–1), Bulk Modulus (GPa), and Young’s Modulus (GPa)a.