Ultraviolet-visible absorption of small silver clusters in neon: Ag<i>n</i> (n = 1–9)

Lecoultre, S.; Rydlo, A.; Buttet, J.; Félix, Christian; Gilb, Stefan; Harbich, W.

doi:10.1063/1.3589357

Cited by 90 publications

(139 citation statements)

References 47 publications

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“…Table 4 shows that DFT calculations using six functionals are consistent, and the planar D 3h structure is the most stable isomer of the neutral silver hexamer Ag 6 . This finding is in line with previous calculated results [6,7]. TD-DFT has also been used to simulate the absorption spectra of the neutral cluster Ag 6 in all three structures and the calculated results are represented in Table 6 and Figure 2.…”

Section: Ag 6 Clustersupporting

confidence: 77%

“…Surprisingly, absorption of the C 2v structure (red curve in Figure 2b), shows not only a strong band centered at ~3.3 eV but also a less intense band at ~4.4 eV. These results lend a support for the viewpoint that both planar D 3h and 3D C 5v structures are likely to exist during the experimental absorption measurement of Ag 6 , since the latter shows an intense absorption peak at 3.63 eV in the Argon matrix [6,7]. Moreover, the higher energy planar C 2v structure should not be excluded.…”

Section: Ag 6 Clustersupporting

confidence: 71%

“…A convolution of the calculated absorption spectra of all D 3h , C 5v and C 2v structures of the free-standing Ag 6 neutral cluster shall not reproduce the other intense absorption band located at around 4.15 eV of this neutral hexamer in Argon matrix [6]. Furthermore, as far as we are aware, in the Neon matrix experiment [7], the absorption band at 4.15 eV is not visible, and the most intense absorption band is red-shifted as compared to that in Argon matrix, being centered at 3.45 eV in Ne. We would come to a conclusion that the optical absorption of Ag 6 is rather sensitive to the experimental environments.…”

Section: Ag 6 Clustermentioning

confidence: 99%

“…The structures, optical absorption and fluorescence spectra in the UV-visible range of selected neutral Ag n clusters (n = 1-9) in solid neon were recently recorded and compared to those of theoretical spectra as well [5][6][7][8][9][10][11][12][13][14][15][16][17][18]. Although that studies confirmed the power of computation in the exploring properties of silver clusters, it is requested more computational investigations to clearly understand the properties of silver clusters in order to support experiments in new silver cluster based compounds/devices.…”

Section: Introductionmentioning

confidence: 99%

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Absorption of Some Small Silver Clusters: DFT and Caspt2 Calculations

Cuong¹

2018

JST

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Two quantum chemical methods which are the time-dependent density functional theory (TD-DFT) and the complete active space CASPT2/CASSCF have been used in modeling absorption spectra of silver clusters Ag n (n = 2, 3, 4, 6, 8). There is an overall good agreement between TD-DFT and CASPT2 results for transition energies. The absorption spectra of the Ag n clusters examined can reasonably be simulated using the excitation energies obtained by either TD-DFT or CASPT2 method. The main result emerged from this calculation is that the TD-DFT method is suitable for treatment of excited states of Ag clusters. The choice of specific functionals and basis sets to be used in some cases induces important effects on the calculated spectra. It is also noteworthy to mention that for some clusters, the neutral Ag 6 for instance, the effect of noble gas environment is significant, while for some others such as the neutral Ag 8 , it is not. Therefore, carrying out TD-DFT calculations to reproduce and to assign a given structure to an experimental absorption spectrum of a silver cluster, it is not only to select suitable functionals but also to take enough effects of environments into account.

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Section: Ag 6 Clustersupporting

confidence: 77%

Section: Ag 6 Clustersupporting

confidence: 71%

Section: Ag 6 Clustermentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Absorption of Some Small Silver Clusters: DFT and Caspt2 Calculations

Cuong¹

2018

JST

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“…The past few years have witnessed increasing research activities in coin metal clusters [1][2][3][4][5][6] due primarily to their important implications in electronics, telecommunications, aerospace, chemicals, and complicated physical and chemical properties. Many reactions using supported coin metals represented by Au nanoparticles as catalysts have been reported, including the combustion of hydrocarbons [7][8][9][10].…”

Section: Introductionmentioning

confidence: 99%

A Density-Functional Study on the Interaction of C2H Radical with Silver Clusters Agn0/-(n =1–4)

Xu¹,

Li²,

Song³

et al. 2013

J Chem Eng Process Technol

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The interaction between C 2 H radical and silver clusters Ag n 0/-(n=1-4) has been studied based on a systematic density functional theory (DFT) investigation. The DFT calculated results show that C 2 H radical inclines to interact with silver clusters Ag n 0/-(n =1-4) as an integrity in the most stable structures of C 2 HAg n 0/-(n=1-4) rather than being divided by Ag n clusters. The Ag n 0/-(n =1-4) clusters remain their structural integrities as units in the ground states of C 2 HAg n 0/-(n=1-4). Detailed natural resonance theory (NRT) and natural bond order analyses show that the interaction between the C 2 H radical and the Ag n 0/-(n =1-4) in the most stable structures of C 2 HAg n 0/-(n = 1-4) are mainly ionic. Compared with that of C 2 H radical and the Au n 0/-(n = 1-4), the electronic component in C 2 HAg n 0/-(n = 1-4) increased due to the strong relativistic effects of Au. The stretching vibrational frequencies of C≡C and C-H in the ground states of C 2 HAg n 0/-(n =1-4) occur red shifts compared with those of the C 2 H radical due to the interaction between the Ag n 0/-clusters and C2H radical. The photoelectron spectra (PES) of the most stable structures of C 2 HAg n 0/-(n=1-4) have been simulated to facilitate their future experimental characterizations.

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Metal Cluster Models for Heterogeneous Catalysis: A Matrix‐Isolation Perspective

Hübner

Himmel

2018

Chemistry A European J

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Metal cluster models are of high relevance for establishing new mechanistic concepts for heterogeneous catalysis. The high reactivity and particular selectivity of metal clusters is caused by the wealth of low-lying electronically excited states that are often thermally populated. Thereby the metal clusters are flexible with regard to their electronic structure and can adjust their states to be appropriate for the reaction with a particular substrate. The matrix isolation technique is ideally suited for studying excited state reactivity. The low matrix temperatures (generally 4-40 K) of the noble gas matrix host guarantee that all clusters are in their electronic ground-state (with only a very few exceptions). Electronically excited states can then be selectively populated and their reactivity probed. Unfortunately, a systematic research in this direction has not been made up to date. The purpose of this review is to provide the grounds for a directed approach to understand cluster reactivity through matrix-isolation studies combined with quantum chemical calculations.

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Ultraviolet-visible absorption of small silver clusters in neon: Agn (n = 1–9)

Cited by 90 publications

References 47 publications

Absorption of Some Small Silver Clusters: DFT and Caspt2 Calculations

Absorption of Some Small Silver Clusters: DFT and Caspt2 Calculations

A Density-Functional Study on the Interaction of C2H Radical with Silver Clusters Agn0/-(n =1–4)

Metal Cluster Models for Heterogeneous Catalysis: A Matrix‐Isolation Perspective

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