First-principles simulation of light propagation and exciton dynamics in metal cluster nanostructures

Lisinetskaya, Polina G.; Röhr, Merle I. S.; Mitrić, Roland

doi:10.1007/s00340-016-6436-6

Cited by 3 publications

(6 citation statements)

References 63 publications

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“…In order to investigate the excitonic states which arise in ordered F n ZnPc molecular aggregates we employed our previously developed theoretical approach presented in [22][23][24] in details and briefly described in the SI. The intermolecular coupling was described using the transition charge method 25 implemented as described in.…”

Section: Methodsmentioning

confidence: 99%

“…The intermolecular coupling was described using the transition charge method 25 implemented as described in. 22 It allowed us to mimic the interaction between electron densities and thus, to take into consideration the multipolar interaction higher than the dipole-dipole one. For densely packed molecular aggregates it is crucial to account for spatial charge distribution and the transition charge approach provides this possibility at reasonably low computational costs.…”

Section: Methodsmentioning

confidence: 99%

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The Role of Molecular Arrangement on the Dispersion in Strongly Coupled Metal-Organic Hybrid Structures

Rödel¹,

Lisinetskaya²,

Rudloff³

et al. 2021

Preprint

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Metal-organic hybrid structures have been demonstrated a versatile platform to study primary aspects of light-matter interaction by means of emerging states comprising excitonic and plasmonic properties. Here we are studying the wave-vector dependent photo-excitations in gold layers covered by molecular films of zinc-phthalocyanine and its fluorinated derivatives (F n ZnPc, with n = 0,4,8,16). These layered metal-organic samples show up to four anti-crossings in their dispersions correlating in energy with the respective degree of ZnPc fluorination. By means of complementary structural and theoretical data, we attribute the observed anti-crossings to three main scenarios of

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Section: Methodsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

The Role of Molecular Arrangement on the Dispersion in Strongly Coupled Metal-Organic Hybrid Structures

Rödel¹,

Lisinetskaya²,

Rudloff³

et al. 2021

Preprint

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“…The transition dipole moments are schematically presented in Figure b, and their magnitudes are summarized in the table below the schema. To investigate the excitonic states which arise in ordered F n ZnPc molecular aggregates, we employed our previously developed theoretical approach presented in refs − in detail and briefly described in the Supporting Information. The intermolecular coupling was described by using the transition charge method implemented as described in ref .…”

Section: Computational Detailsmentioning

confidence: 99%

The Role of Molecular Arrangement on the Strongly Coupled Exciton–Plasmon Polariton Dispersion in Metal–Organic Hybrid Structures

et al. 2022

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Metal−organic hybrid structures have been demonstrated to be a versatile platform to study primary aspects of light−matter interaction by means of emerging states comprising excitonic and plasmonic properties. Here we are studying the wave-vector-dependent photoexcitations in gold layers covered by molecular films of zinc phthalocyanine and its fluorinated derivatives (F n ZnPc, with n = 0, 4, 8, 16). These layered metal−organic samples show up to four anticrossings in their dispersions correlating in energy with the respective degree of ZnPc fluorination. By means of complementary structural and theoretical data, we attribute the observed anticrossings to three main scenarios of surface plasmon coupling: (i) to aggregated α-phase regions within the F n ZnPc layers at 1.75 and 1.85 eV, (ii) to a coexisting F 16 ZnPc β-polymorph at 1.51 eV, and (iii) to monomers, preferentially located at the metal interface, at 2.15 eV. Whereas energy and splitting of the monomer anticrossings depend on strength and average tilting of the molecular dipole moments, the aggregaterelated anticrossings show a distinct variation with degree of fluorination. These observations can be consistently explained by a change in F n ZnPc dipole density induced by an increased lattice spacing due to the larger molecular van der Waals radii upon fluorination. The reported results prove Au/F n ZnPc bilayers a model system to demonstrate the high sensitivity of exciton−plasmon coupling on the molecular alignment at microscopic length scales.

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“…Ligand-stabilized silver clusters represent promising building blocks for novel ultra-small optical and electronic devices. [1][2][3][4][5][6][7][8] The sphere of their proven applications is impressively broad ranging from biosensing [9][10][11] to photovoltaics. 12,13 Especially one of the hottest topics of modern cluster science is represented by DNA-stabilized few-atom sliver clusters.…”

mentioning

confidence: 99%

“…Ligand-stabilized silver clusters represent promising building blocks for novel ultrasmall optical and electronic devices. − The sphere of their proven applications is impressively broad, ranging from biosensing − to photovoltaics. , One of the especially hot topics of modern cluster science is represented by DNA-stabilized few-atom sliver clusters . Experimentally, significant progress has been achieved in the synthesis of these highly fluorescent and photostable complexes, , demonstrating the possibility of creating DNA-embedded silver clusters with absorption and emission spectra tunable in the whole visible range and even beyond it. − Very recent experimental advances shed light on the structures of these hybrid systems as well. , …”

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confidence: 99%

Collective Response in DNA-Stabilized Silver Cluster Assemblies from First-Principles Simulations

Lisinetskaya

Mitrić

2019

J. Phys. Chem. Lett.

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We investigate fluorescence resonant energy transfer and concurrent electron dynamics in a pair of DNA-stabilized silver clusters. For this purpose we introduce a methodology for the simulation of collective opto-electronic properties of coupled molecular aggregates starting from first-principles quantum chemistry, which can be further applied to a broad range of coupled molecular systems to study their electrooptical response. Our simulations reveal the existence of a low-energy coupled excitonic states, which enable ultrafast energy transport between subunits, and give an insight into the origin of the fluorescence signal in coupled DNA-stabilized silver clusters, that have been recently experimentally detected. Hence we demonstrate the possibility to construct an ultra-small energy transmission lines and optical converters based on these hybrid molecular systems.

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First-principles simulation of light propagation and exciton dynamics in metal cluster nanostructures

Cited by 3 publications

References 63 publications

The Role of Molecular Arrangement on the Dispersion in Strongly Coupled Metal-Organic Hybrid Structures

The Role of Molecular Arrangement on the Dispersion in Strongly Coupled Metal-Organic Hybrid Structures

The Role of Molecular Arrangement on the Strongly Coupled Exciton–Plasmon Polariton Dispersion in Metal–Organic Hybrid Structures

Collective Response in DNA-Stabilized Silver Cluster Assemblies from First-Principles Simulations

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