Structure and stability of Con (pyridine) m - clusters: Absence of metal inserted structures

B. Douglas Edmonds, A. K. Kandalam, S. N. Khanna, X. Li, A. Grubisic, I. Khanna, K. H. Bowen

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Abstract

A synergistic approach combining the experimental photoelectron spectroscopy and theoretical electronic structure studies is used to probe the geometrical structure and the spin magnetic moment of Con (pyridine) m- clusters. It is predicted that the ground state of Co (pyridine)- is a structure where the Co atom is inserted in a CH bond. However, the insertion is marked by a barrier of 0.33 eV that is not overcome under the existing experimental conditions resulting in the formation of a structure where Co occupies a site above the pyridine plane. For Co2 (pyridine)-, a ground-state structure is predicted in which the Co2 diametric moiety is inserted in one of the CH bonds, but again because of a barrier, the structure which matches the photoelectron spectrum is a higher-energy isomer in which the Co2 moiety is bonded directly to nitrogen on the pyridine ring. In all cases, the Co sites have finite magnetic moments suggesting that the complexes may provide ways of making cluster-based magnetic materials.

Original languageEnglish (US)
Article number074316
JournalJournal of Chemical Physics
Volume124
Issue number7
DOIs
StatePublished - 2006

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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