A nanoscale material, CdSe, is found to have reproducibility of optical properties, which can be engineered into many applications, especially, related to quantum dots (QDs). Experimental set-up to manufacture the QDs is somewhat well established even with little understanding of atomistic behaviors of the QDs. To enhance artificial control in experiment ultimately, it is necessary to know phase diagrams, understand phase transition phenomena, and structural properties in atomistic level. There exist three crystal structures - wurtzite, zincblend, and rocksalt in CdSe, yet their evolutions to each other (consequently to the QDs) and effects of underlying structures and sizes are little known, though knowledge of those is crucial to understand fluorescence of the QDs. To study this, we resort to molecular modeling methodologies – classical molecular dynamics and grand canonical Monte Carlo simulation. We apply the Borm-Mayer pair-wise potential, which was developed by Rabani in recent year, to study aforementioned three crystals in terms of structures and sizes.

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