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

Research output: Contribution to journalArticle

8 Citations (Scopus)

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
Externally publishedYes

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Photoelectron spectroscopy
Electronic structure
Density functional theory
Anions
photoelectron spectroscopy
density functional theory
electronic structure
anions
orbitals
Molybdenum
Photoelectrons
molybdenum
photoelectrons
Oxidation
oxidation
Electrons
electrons

ASJC Scopus subject areas

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

Cite this

Electronic structures of AlMoO y - (y = 1-4) determined by photoelectron spectroscopy and density functional theory calculations. / Waller, Sarah E.; Mann, Jennifer E.; Hossain, Ekram; Troyer, Mary; Jarrold, Caroline C.

In: Journal of Chemical Physics, Vol. 137, No. 2, 024302, 14.07.2012.

Research output: Contribution to journalArticle

Waller, Sarah E. ; Mann, Jennifer E. ; Hossain, Ekram ; Troyer, Mary ; Jarrold, Caroline C. / Electronic structures of AlMoO y - (y = 1-4) determined by photoelectron spectroscopy and density functional theory calculations. In: Journal of Chemical Physics. 2012 ; Vol. 137, No. 2.
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