Evidence for the existence of Li2S2 clusters in lithium–sulfur batteries: ab initio Raman spectroscopy simulation

Abstract

Using density functional theory calculations and ab initio molecular dynamics simulations, we have observed a clear evidence of Li₂S₄ → Li₂S₂ transition by studying systematic changes in the simulated Raman spectra of (Li₂S₄)_n, n = 1, 4, and 8, towards that of (Li₂S₂)₈.