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Infrared photodissociation spectroscopy of (Al2O3)2–5FeO+: influence of Fe-substitution on small alumina clusters†
‡ab
Knut R.
Asmis,
*a
Fabian
Müller,
‡abc
Julius B.
Stückrath,
§c
Florian A.
Bischoff
c
and
Joachim
Sauer
*c
Abstract
The infrared photodissociation spectra of He-tagged (Al2O3)nFeO+ (n = 2–5), are reported in the Al–O and Fe–O stretching and bending spectral region (430–1200 cm−1) and assigned based on calculated harmonic IR spectra from density functional theory (DFT). The substitution of Fe for an Al center occurs preferentially at 3-fold oxygen coordination sites located at the cluster rim and with the Fe atom in the +III oxidation state. The accompanying elongation of metal oxygen bonds leaves the Al–O network structure nearly unperturbed (isomorphous substitution). Contrary to the Al2FeO4+ (n = 1), valence isomerism is not observed, which is attributed to a smaller M:O ratio (M = Al, Fe) and consequently decreasing electron affinities with increasing cluster size.
- This article is part of the themed collection: Stability and properties of new-generation metal and metal-oxide clusters down to subnanometer scale
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