Electronic structures of AlMoO y - (y = 1-4) determined by photoelectron spectroscopy and density functional theory calculations

Sarah E. Waller, Jennifer E. Mann, Ekram Hossain, Mary Troyer, Caroline C. Jarrold

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Abstract

Vibrationally-resolved photoelectron spectra of AlMoO y - (y = 1-4) are presented and analyzed in conjunction with density functional theory computational results. The structures determined for the AlMoO y anion and neutral clusters suggest ionic bonding between Al + and a MoO y - or MoO y -2 moiety, and point to the relative stability of MoO versus AlO bonds. The highest occupied and partially occupied orbitals in the anions and neutrals can be described as Mo atomic-like orbitals, so while the Mo is in a higher oxidation state than Al, the most energetically accessible electrons are localized on the molybdenum center.

Original languageEnglish (US)
Article number024302
JournalJournal of Chemical Physics
Volume137
Issue number2
DOIs
StatePublished - Jul 14 2012

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ASJC Scopus subject areas

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

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