Conformational Preference of Lithium Polysulfide Clusters LiS ( = 4-8) in Lithium-Sulfur Batteries.

Structures are of fundamental importance for diverse studies of lithium polysulfide clusters, which govern the performance of lithium-sulfur batteries. The ring-like geometries were regarded as the most stable structures, but their physical origin remains elusive. In this work, we systematically explored the minimal structures of LiS ( = 4-8) clusters to uncover the driving force for their conformational preferences.