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

Vibrationally-resolved photoelectron spectra of AlMoOy- (y = 1-4) are presented and analyzed in conjunction with density functional theory computational results. The structures determined for the AlMoOy anion and neutral clusters suggest ionic bonding between Al+ and a MoOy- or MoOy-2 moiety, and point to the relative stability of Mo=O versus Al=O bonds. The highest occupied and partially occupied orbitals in the anions and neutrals can be described as Mo atomiclike orbitals, so while the Mo is in a higher oxidation state than Al, the most energetically accessible electrons are localized on the molybdenum center. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4731345]