Theoretical Analysis of Optical Absorption and Emission in Mixed Noble Metal Nanoclusters

Day, Paul N.; Pachter, Ruth; Nguyen, Kiet A.

doi:10.1021/acs.jpca.8b01882

Cited by 5 publications

(4 citation statements)

References 75 publications

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“…M06-2x/def2TZVP is suitable for triplet states, 62 while PBE0/ def2TZVP is suitable for singlet states. 63,64 The energy variation process for each elementary reaction is detailed in Chapter S3 of the Supporting Information.…”

Section: Computational Analysismentioning

confidence: 99%

“…Singlet and triplet excitation states were calculated at PBE0/def2TZVP – and M06-2x/def2TZVP levels, respectively. M06-2x/def2TZVP is suitable for triplet states, while PBE0/def2TZVP is suitable for singlet states. , The energy variation process for each elementary reaction is detailed in Chapter S3 of the Supporting Information.…”

Section: Computational Analysismentioning

confidence: 99%

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Computational and Experimental Study on the Mechanism of CO₂ Production during Photo-Oxidative Degradation of Poly(butylene adipate-co-terephthalate): Differences between PBA and PBT Segments

Meng,

Ye,

Yang

2023

Macromolecules

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As an important polymer in conventional applications, the service stability and biodegradability of poly(butylene adipate-co-terephthalate) (PBAT) have been well explored. However, the CO 2 production mechanism during the photooxidation process remains unclear. Herein, CO 2 production pathways in the photo-oxidative degradation of PBAT were investigated via calculations and experiments. A simulation strategy was established based on time-dependent density functional theory, and results show that ultraviolet (UV) radiation promotes the decarboxylation of poly(butylene terephthalate) under oxygen-free conditions, along with the oxidation and decomposition of poly(butylene adipate) segments under oxygen-rich conditions. Hole−electron analysis indicates that UV radiation alters the bonding states, lowering the energy barriers for the key reactions. In situ Fourier transform infrared spectroscopy and outdoor aging experiments substantiate the calculation results. Hence, this work sheds light on the photo-oxidative behavior of PBAT, enhancing our understanding of its application potential.

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Section: Computational Analysismentioning

confidence: 99%

Section: Computational Analysismentioning

confidence: 99%

Computational and Experimental Study on the Mechanism of CO₂ Production during Photo-Oxidative Degradation of Poly(butylene adipate-co-terephthalate): Differences between PBA and PBT Segments

Meng,

Ye,

Yang

2023

Macromolecules

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“…Two hybrid gold−silver nanoclusters with dual-band emission [ 46 ] were theoretically studied using density DFT and time-dependent TD-DFT calculations. Hybrid functionals were found to successfully predict absorption and emission.…”

Section: Recent Developmentsmentioning

confidence: 99%

Computational Approaches to the Electronic Properties of Noble Metal Nanoclusters Protected by Organic Ligands

Muniz‐Miranda

2021

Nanomaterials

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Organometallic nanoparticles composed by metal cores with sizes under two nanometers covered with organic capping ligands exhibit intermediate properties between those of atoms and molecules on one side, and those of larger metal nanoparticles on the other. In fact, these particles do not show a peculiar metallic behavior, characterized by plasmon resonances, but instead they have nonvanishing band-gaps, more along molecular optical properties. As a consequence, they are suitable to be described and investigated by computational approaches such as those used in quantum chemistry, for instance those based on the time-dependent density functional theory (TD-DFT). Here, I present a short review of the research performed from 2014 onward at the University of Modena and Reggio Emilia (Italy) on the TD-DFT interpretation of the electronic spectra of different organic-protected gold and/or silver nanoclusters.

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“…Noble-metal clusters demonstrate strong luminescence, as recently reviewed by Kang and Zhu, including the effects of ligand exchange, doping, alloying, and aggregation. We have examined emission characteristics of noble-metal clusters, which demonstrate strong luminescence for use in biological applications, specifically of mixed metal clusters. , Yet, although the emission from gold clusters has been extensively studied, as recently reviewed by Aikens, there are still questions on the origin of the emission in these materials, that is, due to either fluorescence (relaxation of excited singlet states) or triplet-spin states relaxing to the ground state, namely, phosphorescence. Kasha’s rule states that fluorescence is observed from the first excited singlet-spin state, i.e., S1 → S0.…”

Section: Introductionmentioning

confidence: 99%

Theoretical Prediction of Optical Absorption and Emission in Thiolated Gold Clusters

et al. 2019

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Although the photoluminescence of gold clusters has been extensively studied so far, there are still questions on the origin of the emission in these materials. In this work, we report time-dependent density functional theory calculations on the absorption and emission spectra of the well-studied Au 25 (SR) 18 − cluster, the lowest energy isomer of the Au 38 (SR) 24 cluster, and five isomers of the Au 22 (SR) 18 cluster. Good agreement between the calculated and measured absorption spectra, as well as with the lowestenergy emission values for these clusters, was demonstrated, verifying the accuracy of the theoretical methods employed. Our results for Au 25 (SR) 18 − explain a newly observed feature in the absorption peak, also rationalizing the optical response in terms of the superatom model. The analysis of the absorption and emission characteristics of the Au 25 (SR) 18− and Au 38 (SR) 24 clusters provides an estimate of the spectral regions, where fluorescence or phosphorescence is predicted to occur. Interestingly, we find that for Au 22 (SR) 18 , one of the five proposed structures could be present at a significant concentration in the sample, even though it is not the lowest in energy structure, which can be explained, in part, by solvent effects.

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Theoretical Analysis of Optical Absorption and Emission in Mixed Noble Metal Nanoclusters

Cited by 5 publications

References 75 publications

Computational and Experimental Study on the Mechanism of CO₂ Production during Photo-Oxidative Degradation of Poly(butylene adipate-co-terephthalate): Differences between PBA and PBT Segments

Computational and Experimental Study on the Mechanism of CO₂ Production during Photo-Oxidative Degradation of Poly(butylene adipate-co-terephthalate): Differences between PBA and PBT Segments

Computational Approaches to the Electronic Properties of Noble Metal Nanoclusters Protected by Organic Ligands

Theoretical Prediction of Optical Absorption and Emission in Thiolated Gold Clusters

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Theoretical Analysis of Optical Absorption and Emission in Mixed Noble Metal Nanoclusters

Cited by 5 publications

References 75 publications

Computational and Experimental Study on the Mechanism of CO2 Production during Photo-Oxidative Degradation of Poly(butylene adipate-co-terephthalate): Differences between PBA and PBT Segments

Computational and Experimental Study on the Mechanism of CO2 Production during Photo-Oxidative Degradation of Poly(butylene adipate-co-terephthalate): Differences between PBA and PBT Segments

Computational Approaches to the Electronic Properties of Noble Metal Nanoclusters Protected by Organic Ligands

Theoretical Prediction of Optical Absorption and Emission in Thiolated Gold Clusters

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Product

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Computational and Experimental Study on the Mechanism of CO₂ Production during Photo-Oxidative Degradation of Poly(butylene adipate-co-terephthalate): Differences between PBA and PBT Segments

Computational and Experimental Study on the Mechanism of CO₂ Production during Photo-Oxidative Degradation of Poly(butylene adipate-co-terephthalate): Differences between PBA and PBT Segments