Iron–hydrocarbon cluster Fe13(C2H2)6

Cune, L. C.; Apostoł, M.

doi:10.1016/s0009-2614(01)00823-5

Cited by 5 publications

(2 citation statements)

References 11 publications

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“…The zero-point vibrational energies were added to the total energy (ZPVES). The most stable structures for the adsorbed acetylene molecules on the cobalt cation clusters were obtained by geometric optimization and were consistent with the previously published studies. − In the calculation of the reaction paths, we ensured that all intermediates and transition states corresponded to zero and one imaginary frequency, respectively, and used an intrinsic reaction coordinate (IRC) scan to ensure the connection of the two intermediates in the reaction paths.…”

Section: Experimental and Computational Methodssupporting

confidence: 76%

Cyclotrimerization of Acetylene on Clusters Co_n⁺/Fe_n⁺/Ni_n⁺(n = 1–16)

et al. 2021

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Cyclotrimerization of acetylene to benzene has attracted significant interest, but the role of geometric and electronic effects on catalytic chemistry remains unclear. To fully elucidate the mechanism of catalytic acetylene-to-benzene conversion, we have performed a gas-phase reaction study of the Fe n + , Co n + , and Ni n + (n = 1−16) clusters with acetylene utilizing a customized mass spectrometer. It is found that their reactions with acetylene are initiated by C 2 H 2 molecular adsorption and allow for dominant dehydrogenation with the relatively low partial pressure of the acetylene gas. However, at high acetylene concentrations, the cyclotrimerization in M n + + 3C 2 H 2 (M = Fe, Co, Ni) becomes the dominant reaction channel. We demonstrate theoretically the favorable thermodynamics and reaction dynamics leading to the formation of the M + (C 6 H 6 ) products. The results are discussed in terms of a cluster-catalyzed multimolecule synergistic effect and the cation−π interactions.

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Section: Experimental and Computational Methodssupporting

confidence: 76%

Cyclotrimerization of Acetylene on Clusters Co_n⁺/Fe_n⁺/Ni_n⁺(n = 1–16)

et al. 2021

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“…Large iron-carbon clusters (400 − 1000 amu) were investigated by mass spectrometry [4,12] and density functional theory (DFT) [13][14][15][16]. Smaller molecules (< 153 amu) were studied experimentally by mass spectrometry [17,18], infrared matrix isolation spectroscopy [19][20][21][22], anion photoelectron spectroscopy [23][24][25][26][27][28], and gas phase ion chromatography [29].…”

Section: Introductionmentioning

confidence: 99%

UV spectra of iron-doped carbon clusters FeCn n=3–6

Steglich

Chen

Johnson

et al. 2014

International Journal of Mass Spectrometry

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Electronic transitions of jet-cooled FeC n clusters (n = 3 − 6) were measured between 230 and 300 nm by a mass-resolved 1+1 resonant two-photon ionization technique. Rotational profiles were simulated based on previous calculations of ground state geometries and compared to experimental observations. Reasonable agreement is found for the planar fan-like structure of FeC 3 . The FeC 4 data indicate a shorter distance between the Fe atom and the bent C 4 unit of the fan. The transitions are suggested to be 3 A 2 ← 3 B 1 for FeC 3 and 5 A 1 ← 5 A 1 for FeC 4 . In contrast to the predicted C ∞v geometry, non-linear FeC 5 is apparently observed. Line width broadening prevents analysis of the FeC 6 spectrum.

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Magic Pairs and Structural Transitions in Binary Metallic Clusters

Cune¹

2012

ChemPhysChem

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Structures and binding energies for bimetallic clusters consisting of a large variety of atomic species are obtained for all atomic sizes N≤40 and all concentrations, using an interatomic potential derived within a quasi-classical description. It is found that increasing the difference between the two types of atoms leads to a gradual disappearance of the well-known homo-atomic geometric magic numbers and the appearance of magic pairs corresponding to the number of atoms of each atomic species in binary nanostructures with higher stability. This change is accompanied by structural transitions and ground-state↔isomer inversions, induced by changes in composition or concentration. There is a clear tendency towards phase separation, the core-shell radial segregation being predominant (energetically favored) in this model.

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Iron–hydrocarbon cluster Fe13(C2H2)6

Cited by 5 publications

References 11 publications

Cyclotrimerization of Acetylene on Clusters Co_n⁺/Fe_n⁺/Ni_n⁺(n = 1–16)

Cyclotrimerization of Acetylene on Clusters Co_n⁺/Fe_n⁺/Ni_n⁺(n = 1–16)

UV spectra of iron-doped carbon clusters FeCn n=3–6

Magic Pairs and Structural Transitions in Binary Metallic Clusters

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Iron–hydrocarbon cluster Fe13(C2H2)6

Cited by 5 publications

References 11 publications

Cyclotrimerization of Acetylene on Clusters Con+/Fen+/Nin+(n = 1–16)

Cyclotrimerization of Acetylene on Clusters Con+/Fen+/Nin+(n = 1–16)

UV spectra of iron-doped carbon clusters FeCn n=3–6

Magic Pairs and Structural Transitions in Binary Metallic Clusters

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Cyclotrimerization of Acetylene on Clusters Co_n⁺/Fe_n⁺/Ni_n⁺(n = 1–16)

Cyclotrimerization of Acetylene on Clusters Co_n⁺/Fe_n⁺/Ni_n⁺(n = 1–16)