Symmetry-Switching Molecular Fe(O2) n + Clusters

Experimental and theoretical studies based on mass spectrometry, collision-induced dissociation, and ab initio calculations are performed on the formation and stability of FeO n + clusters, as well as on their structural, electronic, and magnetic properties. In the mass spectra, clusters with an eve...

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Bibliographic Details
Published in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2011-07, Vol.115 (26), p.7456-7460
Main Authors: Mpourmpakis, Giannis, Velegrakis, Michalis, Mihesan, Claudia, Andriotis, Antonis N
Format: Article
Language:English
Subjects:
A: Dynamics, Clusters, Excited States
Alignment
Clusters
Electronics
Ferric Compounds - chemistry
Ferromagnetism
Magnetic moment
Magnetics
Mass Spectrometry
Mathematical analysis
Molecular beams
Oxygen - chemistry
Stability
Thermodynamics
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Summary:Experimental and theoretical studies based on mass spectrometry, collision-induced dissociation, and ab initio calculations are performed on the formation and stability of FeO n + clusters, as well as on their structural, electronic, and magnetic properties. In the mass spectra, clusters with an even number of oxygen atoms show increased stability, most prominently for FeO10 +. The extra stability of this cluster is confirmed by measurements of fragmentation cross sections through crossed molecular beam experiments. In addition, the calculations indicate a structural phase transition at this size, and most importantly, the FeOn + clusters show unique magnetic features, exhibiting isoenergetic low-spin (LS) and high-spin (HS) ground states. In the LS state, the magnetic moments of the O atoms adopt an antiferromagnetic alignment with respect to the magnetic moment of Fe+, whereas in the HS state, the alignment is ferromagnetic. FeO10 + is the largest thermodynamicaly stable complex, with the highest magnetic moment among the FeO n + clusters (13 μB in HS).
ISSN:1089-5639
1520-5215
DOI:10.1021/jp204478v