Tricopper. A fluxional molecule

DiLella, D. P.; Taylor, Kathleen F.; Moskovits, Martin

doi:10.1021/j100226a028

Cited by 59 publications

(13 citation statements)

References 2 publications

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“…15,17 Notice that the degree of s-d hybridization in Ag is smaller than in copper. The copper trimer is among the most thoroughly investigated of any metal cluster species, and several studies [36][37][38] have debated to know if Cu 3 possesses a well-defined bent structure or is fluxional in a matrix environment. The first identification of Cu 3 was reported in matrices of methane and argon 11 by Moskovits and Hulse, who found six absorption peaks in the UV-visible range starting on at 2.48 eV.…”

Section: B Comparison With Known Experimental Results and Td-dft Calmentioning

confidence: 99%

Optical absorption of small copper clusters in neon: Cun, (n = 1–9)

Lecoultre

Rydlo

Félix

et al. 2011

The Journal of Chemical Physics

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We present optical absorption spectra in the UV-visible range (1.6 eV <¯ω < 5.5 eV) of mass selected neutral copper clusters Cu n (n = 1-9) embedded in a solid neon matrix at 7 K. The atom and the dimer have already been measured in neon matrices, while the absorption spectra for sizes between Cu 3 and Cu 9 are entirely (n = 6-9) or in great part new. They show a higher complexity and a larger number of transitions distributed over the whole energy range compared to similar sizes of silver clusters. The experimental spectra are compared to the time dependent density functional theory (TD-DFT) implemented in the TURBOMOLE package. The analysis indicates that for energies larger than 3 eV the transitions are mainly issued from d-type states; however, the TD-DFT scheme does not reproduce well the detailed structure of the absorption spectra. Below 3 eV the agreement for transitions issued from s-type states is better.

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Section: B Comparison With Known Experimental Results and Td-dft Calmentioning

confidence: 99%

Optical absorption of small copper clusters in neon: Cun, (n = 1–9)

Lecoultre

Rydlo

Félix

et al. 2011

The Journal of Chemical Physics

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“…Transition metal trimers have been generated in matrices for Sc, Zr, Hf, Nb, Ta, Cr, Mo, Mn, Fe, Ru, Co, Rh, (possibly Ir), Ni, Cu, Ag, and Au . Except for Sc, Mn, Co, Ni, and Ir, matrices with mass selected clusters have been generated.…”

Section: Metal Atom Clustersmentioning

confidence: 99%

“…Transitionm etal trimers have been generated in matrices for Sc, Zr,H f, Nb, Ta,C r, Mo, Mn, Fe, Ru, Co, Rh, (possibly Ir), Ni, Cu, Ag, and Au. [153,165,167,171,174,176,186,189,191,195,196,198,201,202,204,[206][207][208][209][210][211][212][213][214][215][216][217][218][219][220][221][222][223][224] Except for Sc, Mn, Co, Ni, and Ir,m atrices with mass selected clusters have been generated. The clusters have been identified by resonance Ramans pectra, UV/Vis absorptions, ESR spectra,o rf luorescence.…”

Section: Generation Of Mclusters In Matricesmentioning

confidence: 99%

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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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“…On the other hand, small clusters of coinage metals (Cu, Ag, and Au) have been the subject of gas phase49–51 and matrix electron spin resonance (EPR)52, 53 and Raman54 studies. These clusters play a pre‐eminent role in cluster chemistry, because of their interesting and rich chemical behavior and geometric structure.…”

Section: Introductionmentioning

confidence: 99%

Density functional study of structural, electronic, and optical properties of small bimetallic ruthenium‐copper clusters

Karagiannis¹,

Kefalidis²,

Petrakopoulou³

et al. 2010

J Comput Chem

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The structural, electronic, bonding, magnetic, and optical properties of bimetallic [Cu(n)Ru(m)](+/0/-) (n + m ≤ 3; n, m = 0-3) clusters were computed in the framework of the density functional theory (DFT) and time-dependent DFT (TD-DFT) using the full-range PBE0 nonlocal hybrid GGA functional combined with the Def2-QZVPP basis sets. Several low-lying states have been investigated and the stability of the ground state spinomers was estimated with respect to all possible fragmentation schemes. Molecular orbital and population analysis schemes along with computed electronic parameters illustrated the details of the bonding mechanisms in the [Cu(n Ru(m)](+/0/-) clusters. The TD-DFT computed UV-visible absorption spectra of the bimetallic clusters have been fully analyzed and assignments of all principal electronic transitions were made and interpreted in terms of contribution from specific molecular orbital excitations.

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Tricopper. A fluxional molecule

Cited by 59 publications

References 2 publications

Optical absorption of small copper clusters in neon: Cun, (n = 1–9)

Optical absorption of small copper clusters in neon: Cun, (n = 1–9)

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

Density functional study of structural, electronic, and optical properties of small bimetallic ruthenium‐copper clusters

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