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Relaxed structures of three types of QDs (∼2.6 nm) optimized at the DFT/PBE level of theory and with one Z-type ligand displaced: (left) a zinc-blende CdSe QD passivated with iodide ions; (center) a rock-salt PbS passivated with iodide ions; (right) a slightly distorted cubic/orthorhombic CsPbI3 perovskite QD.
