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• W2896052110 abstract "Mass-selected heteronuclear vanadium-nickel carbonyl anions VNi(CO)n− (n = 2-6) were investigated by photoelectron velocity-map imaging spectroscopy and quantum chemical calculations to obtain their chemical bonding and intrinsic electronic structure in the gas phase. The calculated energies (adiabatic detachment energies)/vertical detachment energies (VDEs) match well with experimental values: 1.30/1.49, 1.66/1.95, 2.22/2.48, 2.70/2.89, and 2.95/3.15 eV. The VDE value of VNi(CO)n− increases with an increase of cluster size, implying that the negative electron is stabilized upon the bonding of CO molecules. VNi(CO)2− consists of one bridging carbonyl and one terminal carbonyl, whose feature is different from MNi(CO)2− (M = Sc, Y, La, and Ce) with the involvement of one side-on-bonded carbonyl and one terminal CO carbonyl. The building block composed of three bridging carbonyls is favored for VNi(CO)3−, the structure of which persists up to n = 6. The additional CO ligands are preferentially coordinated in the terminal mode to the Ni atom at n = 4 and then to the V atom at n = 5 and 6. The results obtained in this work would provide a molecular-level understanding about chemisorbed CO molecules on alloy surfaces/interfaces, which is important to understand CO molecule activation processes." @default.
• W2896052110 created "2018-10-26" @default.
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• W2896052110 date "2018-10-09" @default.
• W2896052110 modified "2023-09-30" @default.
• W2896052110 title "Photoelectron velocity map imaging spectroscopic and theoretical study of heteronuclear vanadium-nickel carbonyl anions VNi(CO)_<i>n</i>⁻ (<i>n</i> = 2-6)" @default.
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• W2896052110 doi "https://doi.org/10.1063/1.5050836" @default.
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