10.1021/acs.jpca.8b02813.s001 Kiet A. Nguyen Kiet A. Nguyen Ruth Pachter Ruth Pachter Jie Jiang Jie Jiang Paul N. Day Paul N. Day Systematic Study of Structure, Stability, and Electronic Absorption of Tetrahedral CdSe Clusters with Carboxylate and Amine Ligands American Chemical Society 2018 UV influence stability cluster Tetrahedral CdSe Clusters carboxylate ligands form tetrahedral quantum dots absorption spectra ultrasmall CdSe tetrahedral quantum dots ultrasmall quantum dots amine 2018-07-24 00:00:00 Journal contribution https://acs.figshare.com/articles/journal_contribution/Systematic_Study_of_Structure_Stability_and_Electronic_Absorption_of_Tetrahedral_CdSe_Clusters_with_Carboxylate_and_Amine_Ligands/6946127 In this work, we carried out a systematic investigation to assess the effects of ligands on the structure, stability, and absorption spectra of ultrasmall CdSe tetrahedral quantum dots, where the cores of small tetrahedral quantum dots have been postulated to be stabilized by amine and carboxylate ligands. We found that amine and carboxylate ligands form extensive hydrogen bonding networks, which provide thermodynamic stability to the clusters. On the basis of the optimized structures, good agreement between observed and computed spectra was obtained. The ligands were also found to have a large influence on the color and intensity of the electronic absorption spectra, particularly for the small clusters, which were previously monitored with in situ UV–visible absorbance spectroscopy. Our work provides an understanding of the effect of ligands that influence thermodynamic stability and electronic absorption of ultrasmall quantum dots, thus potentially motivating further experimental exploration.