On the Mechanism of Alkylammonium Ligands Binding to the Surface of CsPbBr₃ Nanocrystals.

ABSTRACT: CsPbBr₃ nanocrystals (NCs) suffer from instabilities caused by the dynamic and labile nature of both the inorganic core and the organic-inorganic interface. Surface ligand engineering thus remains an imminent research topic. In this study, classical molecular dynamics simulations with an explicit solvent are used to gain insights into the inherent binding properties of three different alkylammonium ligands-primary dodecylammonium (DA), secondary didodecylammonium (DDA), and quaternary dimethyldi- dodecylammonium (DMDDA). Our simulations uncover three main factors that govern the effective ligand-substrate interactions: (i) the ability of the head-group to penetrate into the binding pocket, (ii) the strength of head-group interactions with the polar solvent, and (iii) the higher

SUBMITTER: Stelmakh A 

PROVIDER: S-EPMC8359008 | biostudies-literature | 2021 Aug

REPOSITORIES: biostudies-literature