Infrared photodissociation spectroscopy of (Al2O3)2–5FeO+: influence of Fe-substitution on small alumina clusters
文献信息
Marcel Jorewitz, Knut R. Asmis, Julius B. Stückrath, Florian A. Bischoff, Joachim Sauer
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.
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Pure and Applied Chemistry

Journal of Physics and Chemistry of Solids

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Journal of Heterocyclic Chemistry

Israel Journal of Chemistry

Science Progress

Journal of Organometallic Chemistry

Proceedings of the National Academy of Sciences of the United States of America

Nature

European Journal of Wood and Wood Products
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.
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