Classical Force-Field Parameters for CsPbBr₃ Perovskite Nanocrystals.

ABSTRACT: Understanding the chemico-physical properties of colloidal semiconductor nanocrystals (NCs) requires exploration of the dynamic processes occurring at the NC surfaces, in particular at the ligand-NC interface. Classical molecular dynamics (MD) simulations under realistic conditions are a powerful tool to acquire this knowledge because they have good accuracy and are computationally cheap, provided that a set of force-field (FF) parameters is available. In this work, we employed a stochastic algorithm, the adaptive rate Monte Carlo method, to optimize FF parameters of cesium lead halide perovskite (CsPbBr₃) NCs passivated with typical organic molecules used in the synthesis of these materials: oleates, phosphonates, sulfonates, and primary and quaternary ammonium ligands. The opt

SUBMITTER: Pascazio R 

PROVIDER: S-EPMC9207923 | biostudies-literature | 2022 Jun

REPOSITORIES: biostudies-literature