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.