Electronic structures of MoWOy- and MoWOy determined by anion photoelectron spectroscopy and DFT calculations

Nicholas J. Mayhall, David W. Rothgeb, Ekram Hossain, Krishnan Raghavachari, Caroline Chick Jarrold

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Abstract

The anion photoelectron spectra of MoWOy- (y=2-5) and density functional theory (DFT) calculations on MoWOy- and MoWOy are reported and compared to previous comparable studies on Mo2Oy- / Mo2 Oy and W2 Oy- / W2 Oy. The property governing the structure of the lowest energy MoWOy anion and neutral clusters is the stronger W-O bond relative to the Mo-O bond, which results in the stabilization of structures in which the Mo center is in a much lower oxidation state than the W center. Anion PE spectra show a much larger change in structure between anion and neutral states than what was observed in the pure Mo2 Oy- and W2 O y- spectra. DFT calculations show increased single-metal localization of spin with respect to the pure metal oxide clusters.

Original languageEnglish (US)
Article number124313
JournalJournal of Chemical Physics
Volume130
Issue number12
DOIs
StatePublished - Apr 8 2009

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ASJC Scopus subject areas

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

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