Magnetic structure variation in manganese-oxide clusters

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Author
Hooper, Joseph P.
Williams, Kristen S.
Horn, Jillian M.
Lightstone, James M.
Wang, Haopeng
Ko, Yeon Jae
Bowen, Kit H.
Date
2012-04-05Metadata
Show full item recordAbstract
Negative-ion photoelectron spectroscopy and ab initio simulations are used to study the variation in
magnetic structure in MnxOy (x = 3, 4; y = 1, 2) clusters. The ferrimagnetic and antiferromagnetic
ground-state structures of MnxOy are 0.16–1.20 eV lower in energy than their ferromagnetic
isomers. The presence of oxygen thus stabilizes low-spin isomers relative to the preferred high-spin
ordering of bare Mn3 and Mn4. Each cluster has a preferred overall magnetic moment, and no
evidence is seen of competing states with different spin multiplicities. However, non-degenerate
isomags, which possess the same spin multiplicity but different arrangements of local moments, do
contribute additional features and peak broadening in the photoelectron spectra. Proper accounting
for all possible isomags is shown to be critical for accurate computational prediction of the spectra.
Description
The article of record as published may be found at http://dx.doi.org/10.1063/1.3698279