Classical Force-Field Parameters for CsPbBr<sub>3</sub> Perovskite Nanocrystals
Roberta Pascazio, F. Zaccaria, Bas van Beek, Ivan Infante
Abstract
) NCs passivated with typical organic molecules used in the synthesis of these materials: oleates, phosphonates, sulfonates, and primary and quaternary ammonium ligands. The optimized FF parameters have been obtained against MD reference trajectories computed at the density functional theory level on small NC model systems. We validated our parameters through a comparison of a wide range of nonfitted properties to experimentally available values. With the exception of the NC-phosphonate case, the transferability of the FF model has been successfully tested on realistically sized systems (>5 nm) comprising thousands of passivating organic ligands and solvent molecules, just as those used in experiments.