The Dynamics of Structural Transitions in Sodium Chloride Clusters

TL;DR

This paper investigates the thermodynamics and dynamics of sodium chloride clusters, specifically (NaCl)35Cl-, using a master equation approach to understand structural transitions between different nanocrystal shapes.

Contribution

It introduces a master equation method to model long-timescale structural transitions in NaCl clusters, providing rate constants and activation energies.

Findings

Identified transition pathways between nanocrystal shapes.

Calculated rate constants consistent with experimental data.

Determined activation energies for structural transitions.

Abstract

In recent experiments on sodium chloride clusters structural transitions between nanocrystals with different cuboidal shapes were detected. Here we presents results for the thermodynamics and dynamics of one of these clusters, (NaCl)35Cl-. As the time scales for the structural transitions can be much longer than those accessible by conventional dynamics simulations, we use a master equation to describe the probability flow within a large sample of potential energy minima. We characterize the processes contributing to probability flow between the different nanocrystals, and obtain rate constants and activation energies for comparison with the experimental values.