Cluster−π Interactions Cause Size-Selective Reactivity of Cationic Silver Clusters with Acetylene: The Distinctive Ag7+[C2H2]

Yang, Mengzhou; Wu, Haiming; Huang, Benben; Luo, Zundu

doi:10.1021/acs.jpca.9b06502

Cited by 20 publications

(23 citation statements)

References 53 publications

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“…The smaller binding energy of Ag 12 + with respect to its neighbours correlates with its smaller abundance observed in mass spectra, see, for example, the recent results by Luo and coworkers. 44 (Incidentaly, the geometry reported by Luo and coworkers 44 as the ground state of Ag 11 + corresponds to that of our isomer at 0.094 eV higher energy shown in Fig. 1.…”

Section: Methodssupporting

confidence: 81%

“…Thus, although the physisorption mechanism based on (London) dispersion forces (used above to rationalize the Ar adsorption energies) may also explain the trend of the N 2 adsorption energies, the full interaction of N 2 with Ag n + clusters must involve other components, like a dipole-induced dipole mechanism (Debye forces), or, more probably, a non-covalent mechanism based on p-p or cation-p interactions. That cation-p interaction is surprisingly strong, 44 and could explain the exceptional adsorption energy of N 2 on Ag 11 + ÁN 2 . p-p interactions are associated with the overlap between the p-orbitals of a molecular system.…”

Section: Physisorption Of One and Two N 2 Moleculesmentioning

confidence: 97%

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Study of odd–even effects in physisorption and chemisorption of Ar, N₂, O₂and NO on open shell Ag_11–13⁺clusters by means of self-consistent van der Waals density functional calculations

Fernández

Balbás

2019

Phys. Chem. Chem. Phys.

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Section: Methodssupporting

confidence: 81%

Section: Physisorption Of One and Two N 2 Moleculesmentioning

confidence: 97%

Study of odd–even effects in physisorption and chemisorption of Ar, N₂, O₂and NO on open shell Ag_11–13⁺clusters by means of self-consistent van der Waals density functional calculations

Fernández

Balbás

2019

Phys. Chem. Chem. Phys.

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“…Natural population analysis (NPA) was performed to check out the atomic point charge distribution on the Rh n N m + clusters. Also, the charge decomposition analysis (CDA) and natural bond orbitals (NBO) were conducted to fully understand the bond nature and interactions in the clusters. , The NBO patterns were plotted via the visual molecular dynamics (VMD) and Multiwfn software. , …”

mentioning

confidence: 99%

Plasma-Assisted Chain Reactions of Rh₃⁺ Clusters with Dinitrogen: N≡N Bond Dissociation

Cui

Jia

Zhang

et al. 2020

J. Phys. Chem. Lett.

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Dinitrogen activation is known as one of the most challenging subjects in chemistry. A number of well-defined metal complexes, nitrides, and clusters have been studied that show catalysis for dinitrogen activation. However, direct evidence of a complete cleavage of the N≡N triple bond at mild conditions is rather limited to date. Herein, we report a study on the dissociation of N2 on small rhodium clusters assisted by surface plasma radiation. From mass spectrometry observation, a few rhodium nitride clusters with an odd number of nitrogen atoms are produced, such as the Rh3N2m–1 + (m = 1–5) series, indicative of N≡N bond dissociation in the mild plasma atmosphere. Interestingly, Rh3N7 + is identified with outstanding mass abundance among the Rh n N2m–1 + products, and its ground-state structure is in the form of Rh3N(N2)3 + by capping a nitrogen atom on the top of Rh3 + plane and hanging three N2 molecules beneath the three Rh atoms respectively, giving rise to a C 3v symmetry and excellent stability. We demonstrate the catalysis of such a three-atom rhodium cluster and reveal a dinitrogen activation strategy by thermodynamics- and dynamics- favorable chain reactions of multiple N2 molecules with two rhodium clusters under plasma atmosphere.

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“…The ground states geometric and electronic structures of small neutral and charged organometallic complexes Ag x C m H n were investigated using the approach detailed in section 2.5. The structures and energetics of similar complexes were previously investigated with various DFT functionals and basis sets mostly in synergy with experimental studies (Tian and Tang, 2005;Cohen et al, 2011;Xu et al, 2013;Yang et al, 2019). The IPs of Ag n C 2 H m (n = 1-3, m = 0-2) were found to lie between 4.9 and 9.1 eV.…”

Section: Energetics and Mechanisms With Dft Calculationsmentioning

confidence: 89%

Impact of Metals on (Star)Dust Chemistry: A Laboratory Astrophysics Approach

Berard

Demyk

Simon

et al. 2021

Front. Astron. Space Sci.

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Laboratory experiments are essential in exploring the mechanisms involved in stardust formation. One key question is how a metal is incorporated into dust for an environment rich in elements involved in stardust formation (C, H, O, Si). To address experimentally this question we have used a radiofrequency cold plasma reactor in which cyclic organosilicon dust formation is observed. Metallic (silver) atoms were injected in the plasma during the dust nucleation phase to study their incorporation in the dust. The experiments show formation of silver nanoparticles (~15 nm) under conditions in which organosilicon dust of size 200 nm or less is grown. The presence of AgSiO bonds, revealed by infrared spectroscopy, suggests the presence of junctions between the metallic nanoparticles and the organosilicon dust. Even after annealing we could not conclude on the formation of silver silicates, emphasizing that most of silver is included in the metallic nanoparticles. The molecular analysis performed by laser mass spectrometry exhibits a complex chemistry leading to a variety of molecules including large hydrocarbons and organometallic species. In order to gain insights into the involved chemical molecular pathways, the reactivity of silver atoms/ions with acetylene was studied in a laser vaporization source. Key organometallic species, AgnC2Hm (n = 1–3; m = 0–2), were identified and their structures and energetic data computed using density functional theory. This allows us to propose that molecular Ag–C seeds promote the formation of Ag clusters but also catalyze hydrocarbon growth. Throughout the article, we show how the developed methodology can be used to characterize the incorporation of metal atoms both in the molecular and dust phases. The presence of silver species in the plasma was motivated by objectives finding their application in other research fields than astrochemistry. Still, the reported methodology is a demonstration laying down the ground for future studies on metals of astrophysical interest, such as iron.

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Cluster−π Interactions Cause Size-Selective Reactivity of Cationic Silver Clusters with Acetylene: The Distinctive Ag₇⁺[C₂H₂]

Cited by 20 publications

References 53 publications

Study of odd–even effects in physisorption and chemisorption of Ar, N₂, O₂and NO on open shell Ag_11–13⁺clusters by means of self-consistent van der Waals density functional calculations

Study of odd–even effects in physisorption and chemisorption of Ar, N₂, O₂and NO on open shell Ag_11–13⁺clusters by means of self-consistent van der Waals density functional calculations

Plasma-Assisted Chain Reactions of Rh₃⁺ Clusters with Dinitrogen: N≡N Bond Dissociation

Impact of Metals on (Star)Dust Chemistry: A Laboratory Astrophysics Approach

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Cluster−π Interactions Cause Size-Selective Reactivity of Cationic Silver Clusters with Acetylene: The Distinctive Ag7+[C2H2]

Cited by 20 publications

References 53 publications

Study of odd–even effects in physisorption and chemisorption of Ar, N2, O2and NO on open shell Ag11–13+clusters by means of self-consistent van der Waals density functional calculations

Study of odd–even effects in physisorption and chemisorption of Ar, N2, O2and NO on open shell Ag11–13+clusters by means of self-consistent van der Waals density functional calculations

Plasma-Assisted Chain Reactions of Rh3+ Clusters with Dinitrogen: N≡N Bond Dissociation

Impact of Metals on (Star)Dust Chemistry: A Laboratory Astrophysics Approach

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Cluster−π Interactions Cause Size-Selective Reactivity of Cationic Silver Clusters with Acetylene: The Distinctive Ag₇⁺[C₂H₂]

Study of odd–even effects in physisorption and chemisorption of Ar, N₂, O₂and NO on open shell Ag_11–13⁺clusters by means of self-consistent van der Waals density functional calculations

Study of odd–even effects in physisorption and chemisorption of Ar, N₂, O₂and NO on open shell Ag_11–13⁺clusters by means of self-consistent van der Waals density functional calculations

Plasma-Assisted Chain Reactions of Rh₃⁺ Clusters with Dinitrogen: N≡N Bond Dissociation