Conformational Preference of Lithium Polysulfide Clusters Li2Sx (x = 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 Li