Magnetic structure variation in manganese-oxide clusters

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Authors
Hooper, Joseph P.
Williams, Kristen S.
Horn, Jillian M.
Lightstone, James M.
Wang, Haopeng
Ko, Yeon Jae
Bowen, Kit H.
Subjects
Advisors
Date of Issue
2012-04-05
Date
April 5, 2012
Publisher
American Institute of Physics
Language
Abstract
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.
Type
Article
Description
The article of record as published may be found at http://dx.doi.org/10.1063/1.3698279
Series/Report No
Department
Physics
Organization
Naval Postgraduate School (U.S.)
Identifiers
NPS Report Number
Sponsors
Defense Threat Reduction Agency through the Advanced Energetics Initiative
Offics of Naval Research through its Naval Research Enterprise Intern Program
Funder
Format
6 p.
Citation
K. S. Williams, J. P. Hooper, J. M. Horn, J. M. Lightstone, H. Wang, Y. J. Ko, and K. H. Bowen. "Magnetic structure variation in manganese-oxide clusters." J. Chem. Phys. 136, 134315 (2012)
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Rights
This publication is a work of the U.S. Government as defined in Title 17, United States Code, Section 101. Copyright protection is not available for this work in the United States.
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