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Metal-ion-tuned metal-organic frameworks for C2H2/CO2 separation
Meng Sun, Hongyan Liu, Xiaokang Wang, Xinlei Yang, Fei Gao, Deyu Xie, Weidong Fan*, Yinfeng Han*, Ben Xu, Daofeng Sun Submit a Manuscript
Metal-ion-tuned metal-organic frameworks for C2H2/CO2 separation
Meng Sun, Hongyan Liu, Xiaokang Wang, Xinlei Yang, Fei Gao, Deyu Xie, Weidong Fan*, Yinfeng Han*, Ben Xu, Daofeng Sun Submit a Manuscript
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Surface ligand engineering on the optical properties of atomically precise AuAg nanoclusters
Xiang Liu, Yifei Zhang*, Zhiwen Li, Gao Li*, Farid Taherkhani*
Chin. J. Struct. Chem., 2023, 42: 100154. DOI: 10.1016/j.cjsc.2023.100154
September 15, 2023
ABSTRACT
In this work, we have prepared a series of rod-shaped
Au13Ag12 nanoclusters featured with different aromatic thiolate ligands, which
is observed to mediate their luminescence properties. A distinct ligand effect
by the functional side groups is found and the [Au13Ag12-(PPh3)10(SPh)5Cl2]2+ nanoclusters gave the highest quantum yield (~50.4%) among these Au13Ag12
nanoclusters. Time-dependent density functional theory shows that maximum UV
peaks occur as a single peak for emission and it is observed in a range of
631–669 nm and the -SPh ligand has significant effect on the intensity of UV
spectrum. TD-DFT calculations estimate the wave length emission for Au13Ag12:SC6H5,
Au13Ag12:SC6H4CO2H and
Au13Ag12:SNap in the range of 630–670 nm, which are very
close to the experimental wave length for the emission of mentioned nanoclusters.
DFT calculation has been performed to get electronic density of ground state
for Au13Ag12:SPh, Au13Ag12:SPhCO2H,
HAu13Ag12:SC10H7, Au13Ag12:Cl
and Au13Ag12 nanoclusters. Based on DFT result, the maximum intensity at lower
energy for ground electronic density of state is related to the Au13Ag12:SPh
nanoclusters. As a result, Au13Ag12:SPh nanoclusters have
significant potential to give the highest quantum yield, which confirms
available experimental data. DFT calculation regarding electronic ground state
shows that the maximum metallic chemical bond length is related to Au(core)–Ag(core).
According to DFT result, the lowest chemical Ag–S and Au(center)–Au(core)
lengths are related to the Au13Ag12:SC6H5 nanocluster.
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