Spin states and quenching of magnetism in naked and carbonylated nickel clusters

✍ Scribed by Gianfranco Pacchioni; Piercarlo Fantucci

• Book ID: 103024136
• Publisher: Elsevier Science
• Year: 1987
• Tongue: English
• Weight: 554 KB
• Volume: 134
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(87)87163-4

✦ Synopsis

The electronic structures of bare and carbonylated Nir and N& clusters have been theoretically investigated by means of MO INDO calculations. In naked Nia and NiS clusters high-spin states are found to be much more stable than diamagnetic states. The bonding in these systems originates from the interaction of Ni atoms in a 3d94s'-like configuration. The progressive carbonylation of the cluster reduces the paramagnetism and the residual spin is preferentially localized on the coordinatively unsaturated Ni atoms. In fully carbonylated complexes, like N&( CO) r2, the quenching of the magnetism is complete. The interaction with the carbonyl ligands markedly reduces the occupancy of the 4s orbitals and is expected to modify to some extent the nature of the metal-metal interaction.