A quantum-chemical study on ion complexation in polymer electrolytes containing lithium aluminate salts

A quantum-chemical study on single-ion conducting electrolytes based on lithium aluminate salts is presented. Geometry optimizations for salts and corresponding anions have been performed. Stabilization energies for Li⁺ complexed at aluminate anions have been calculated. Information about Li⁺ coordination changes has been obtained from Born–Oppenheimer Molecular Dynamics simulations. Complexation energies for lithium cation have been shown to correlate with experimental conductivity values [T. Fujinami, Y. Buzoujima, J. Power Sources 119–121 (2003) 438].