Quantum-chemical calculation of the electronic structure and excited states of ZnS and CdS clusters

Kuz'mitskii, V. A.; Gael, V. I.; Filatov, I. V.

doi:10.1007/bf02606846

Cited by 6 publications

(11 citation statements)

References 26 publications

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“…Theoretical calculations supports this forbidden optical transition for smaller CdS [15,16] and CdSe [15,17] QDs. Size selective investigation of the exchange energy of CdSe nanocrystals in a glass matrix at low temperature showed a good agreement with the theoretical prediction in the limit of small nanocrystals [18].…”

Section: The Absence Of Edge Luminescence In Corning 373mentioning

confidence: 58%

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Temperature dependence of trap luminescence of CdS doped glasses

Santhi

Bernstein

Paille

2006

Journal of Luminescence

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Section: The Absence Of Edge Luminescence In Corning 373mentioning

confidence: 58%

“…In the strong confinement like Corning 373, due to the short range exchange interaction the optical transition from the lowest excited state (triplet state) to the ground state is forbidden [15][16][17][18]. In this case, radiative recombination is not possible.…”

Section: Article In Pressmentioning

confidence: 99%

Temperature dependence of trap luminescence of CdS doped glasses

Santhi

Bernstein

Paille

2006

Journal of Luminescence

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“…The progress in the synthesis and characterization of II-VI molecular clusters containing over 100 metal-chalcogen sites [3][4][5] with well-defined chemical compositions has led to a number of systematic studies aimed at understanding the role of size variance, [6][7][8] solvent, and surface ligands in optical properties, including a number of theoretical studies. [9][10][11][12][13][14] As pointed out in the review by Feng et al, 15 these clusters belong to three topological classes 15 named supertetrahedral (Tn), penta-supertetrahedral (Pn), and capped supertetrahedral (Cn), where n is the number of metal layers in each cluster (Figure 1). Tn clusters are regular tetrahedrally shaped fragments of the cubic ZnS type lattice.…”

Section: Introductionmentioning

confidence: 96%

Theoretical analysis of structures and electronic spectra in molecular cadmium chalcogenide clusters

Nguyen

Pachter

Day

et al. 2015

The Journal of Chemical Physics

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We present calculated structural and optical properties of molecular cadmium chalcogenide nonstoichiometric clusters with a size range of less than 1 nm to more than 2 nm with well-defined chemical compositions and structures in comparison to experimental characterization and previous theoretical work. A unified treatment of these clusters to obtain a fundamental understanding of the size, ligand, and solvation effects on their optical properties has not been heretofore presented. The clusters belong to three topological classes, specifically supertetrahedral (Tn), penta-supertetrahedral (Pn), and capped supertetrahedral (Cn), where n is the number of metal layers in each cluster. The tetrahedrally shaped Tn clusters examined in this work are Cd(ER)4(2-) (T1), Cd4(ER)10(2-) (T2), and Cd10E4 (')(ER)16(4-) (T3), where R is an organic group, E and E' are chalcogen atoms (sulfur or selenium). The first member of the Pn series considered is M8E'(ER)16(2-). For the Cn series, we consider the first three members, M17E4 (')(ER)28(2-), M32E14 (')(ER)36L4, and M54E32 (')(ER)48L4(4-) (L = neutral ligand). Mixed ligand clusters with capping ER groups replaced by halogen or neutral ligands were also considered. Ligands and solvent were found to have a large influence on the color and intensity of the electronic absorption spectra of small clusters. Their effects are generally reduced with increasing cluster sizes. Blueshifts were observed for the first electronic transition with reduced size for both cadmium sulfide and cadmium selenide series. Due to weakly absorbing and forbidden transitions underlying the one-photon spectra, more care is needed in interpreting the quantum confinement from the clusters' lowest-energy absorption bands.

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“…58 [Cd10 Se 4 (SePh) 12 (PnPr 3 ) 4 ]. c OPA extinction coefficients are in M −1 cm −1 , while TPA cross sections are in GM.…”

mentioning

confidence: 99%

Calculations of One- and Two-Photon Absorption Spectra for Molecular Metal Chalcogenide Clusters with Electron-Acceptor Ligands

2017

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We present calculated one- and two-photon absorption (OPA, TPA) spectra for molecular neutral, cation, and anion cadmium chalcogenide nonstoichiometric clusters [CdE'(ER), E = S and Se, R = hydrogen, methyl, phenyl, para-nitrophenyl, para-cyanophenyl], ranging from less than 1 nm to more than 2 nm in size with well-defined structures. A systematic treatment of the clusters is carried out to assess the effects of size and ligand on their linear and nonlinear optical properties. Ligands and cluster size were found to have a large influence on the color and intensity of the electronic absorption spectra. TPA cross sections were found to increase linearly with cluster size. Electron-accepting ligands were also found to induce linear enhancement in TPA cross sections. Blue shifts of TPA maxima were observed for the first band with reduced molecular size. The effects of phenyl, para-nitrophenyl, and para-cyanophenyl substitutions, as well as changes in the chalcogenide atom, have been analyzed in detail.

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Quantum-chemical calculation of the electronic structure and excited states of ZnS and CdS clusters

Cited by 6 publications

References 26 publications

Temperature dependence of trap luminescence of CdS doped glasses

Temperature dependence of trap luminescence of CdS doped glasses

Theoretical analysis of structures and electronic spectra in molecular cadmium chalcogenide clusters

Calculations of One- and Two-Photon Absorption Spectra for Molecular Metal Chalcogenide Clusters with Electron-Acceptor Ligands

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