Equilibrium Thermochemistry and Crystallographic Morphology of Manganese Sulfide Nanocrystals
This study establishes a validated computational framework using rSCAN+ density functional theory to predict the equilibrium morphologies of rock salt, zinc blende, and wurtzite manganese sulfide nanocrystals as a function of sulfur chemical potential, a prediction that is experimentally confirmed by the synthesis of cubic rock salt nanocrystals and oxidative solution calorimetry measurements.