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Ⅱ-Ⅵ semiconductor quantum dots (QDs) have found wide applications in photovoltaics,light emitting diodes and biological images.The structural and optical properties of Ⅱ-Ⅵ QDs have been the subject of many studies.However, the computed optical absorptions for the CdSe clusters are red-shifted remarkably relative to the measurements, reflecting that the CdSe particles are ligand-coordinated, at least for those at small sizes.