Non-covalent dispersion interactions between a static framework of anions and a sublattice of mobile cations are paramount to the structural stability of solid electrolytes. Here the authors show that these interactions regulate the migration energy barrier using an advanced hybrid functional coupled with a non-local many-body dispersion term that accounts for long-range exchange-correlation effects in M2B12H12 closo-dodecaborates.
- Shweta Choudhary
- Swastika Banerjee