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

Research output: Contribution to journalArticle

36 Citations (Scopus)

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 - 2009
Externally publishedYes

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Photoelectron spectroscopy
Electronic structure
Density functional theory
Anions
photoelectron spectroscopy
density functional theory
electronic structure
anions
Metals
Photoelectrons
Oxides
metal oxides
photoelectrons
Stabilization
stabilization
Oxidation
oxidation
metals
energy

ASJC Scopus subject areas

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

Cite this

Electronic structures of MoWOy - and MoWOy determined by anion photoelectron spectroscopy and DFT calculations. / Mayhall, Nicholas J.; Rothgeb, David W.; Hossain, Ekram; Raghavachari, Krishnan; Jarrold, Caroline Chick.

In: Journal of Chemical Physics, Vol. 130, No. 12, 124313, 2009.

Research output: Contribution to journalArticle

Mayhall, Nicholas J. ; Rothgeb, David W. ; Hossain, Ekram ; Raghavachari, Krishnan ; Jarrold, Caroline Chick. / Electronic structures of MoWOy - and MoWOy determined by anion photoelectron spectroscopy and DFT calculations. In: Journal of Chemical Physics. 2009 ; Vol. 130, No. 12.
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AU - Jarrold, Caroline Chick

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