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Quantum dots (QDs) are applied in a variety of fields ranging fromphotovoltaics to biomedical imaging. Even the smallest QDs present acomplicated potential energy surface characterized by a large set of stationarypoints. Each local minimum is an isomer of QD of given composition. Anestablished theoretical methodology is hereby employed to obtain geometries ofthe QD isomers (Cd16Se16, Cd16Se16, Zn16S16, Zn16Se16) and predict theirfundamental electronic and thermodynamic properties. Significantly scatteredheats of formation, with an amplitude up to 1304 kcal mol-1 in Cd16S16, werefound for the most and the least thermodynamically stable isomers of QDs. Themost shallow transition points can unlikely be observed in the experiments atfinite temperature, since they are able to transform into more stable isomersupon thermal motion. Dipole moment is the most sensitive property to the QDisomer geometry. A global energy search technique was demonstrated to be anefficient tool to systematically identify isomers of QDs.

Isomerism in Quantum Dots: Geometries, Band Gaps, Dipole Moments, Ionization Energies and Heats of Formation