Equilibrium Thermochemistry and Crystallographic Morphology of Manganese Sulfide Nanocrystals
This research used Density Functional Theory calculations to predict how Manganese Sulfide ($ ext{MnS}$) nanocrystals form based on thermodynamic principles. By calculating surface energies, the study found that Rock Salt ($ ext{RS}- ext{MnS}$) favors cubic shapes, while Zinc Blende ($ ext{ZB}- ext{MnS}$) and Wurtzite ($ ext{WZ}- ext{MnS}$) morphologies change depending on sulfur availability. The findings provide a quantitative guide for controlling the shape of these nanoparticles.