Abstract
Using first-principles calculations, we predicted different structures of lithium (Li) atoms with solid electrolytes (e.g., ethylene carbonate (EC)) and their coordination number (n = 3) for the first time. Additionally, we explored the unique properties of the EC absorption of the Li atom using both the equilibrium EC solvent and complex cluster of Li+. Vibrational spectral analysis confirmed that only one type of Li coordinates with EC molecules. The coordination number of EC molecules increases with decreasing minimization or optimization energy and the charge of Li ions. Due to electron affinity and ion charges, only the optimized energy investigation supports the coordination of the EC solvent, which can be calculated by Li+Bn n = 1–3, where B is the organic solvent (ethylene).