Photoelectron Velocity Map Imaging Spectroscopy of Heteronuclear Metal–Nickel Carbonyls MNi(CO)n− (M = Sc, Y; n = 2–6)

• Published in: Topics in catalysis Vol. 61; no. 1-2; pp. 71 - 80
• Main Authors: Xie, Hua, Zou, Jinghan, Yuan, Qinqin, Zhang, Jumei, Fan, Hongjun, Jiang, Ling
• Format: Journal Article
• Language: English
• Published: New York Springer US 01.03.2018; Springer Nature B.V
• Subjects: Carbonyls; Catalysis; Characterization and Evaluation of Materials; Chemical bonds; Chemistry; Chemistry and Materials Science; Electronic structure; Industrial Chemistry/Chemical Engineering; Metal surfaces; Nickel; Original Paper; Pharmacy; Physical Chemistry; Quantum chemistry; Scandium; Spectrum analysis; Yttrium; Heteronuclear metal carbonyl; Quantum chemical calculation; Photoelectron spectroscopy; CO activation
• ISSN: 1022-5528; 1572-9028
• DOI: 10.1007/s11244-017-0875-0

The chemical bonding and electronic structure of heteronuclear metal–nickel carbonyls M Ni(CO) n − ( M  = Sc, Y; n  = 2–6) have been investigated by mass-selected photoelectron velocity map imaging spectroscopy and quantum chemical calculations. Two CO bonding modes (side-on-bonded and terminal carbonyls) are involved in the n  = 2 cluster. The building block composed of three kinds of different CO modes (side-on-bonded, bridging, and terminal carbonyls) is favored at n  = 3, the structure of which persists up to n  = 6. The additional CO ligands are preferentially coordinated in the terminal mode to the Sc atom and then to the Ni atom in the larger clusters. The present findings would promote the understanding of CO molecule activation and chemisorbed CO molecules on metal surfaces.