Title
Evolution of the atomic structure and the magnetism of small oxygen clusters Evolution of the atomic structure and the magnetism of small oxygen clusters
Author
Faculty/Department
Faculty of Sciences. Physics
Publication type
article
Publication
Amsterdam ,
Subject
Chemistry
Source (journal)
Computational and theoretical chemistry. - Amsterdam, 2011, currens
Volume/pages
1021(2013) , p. 215-221
ISSN
2210-271X
ISI
000325905400029
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
Motivation for the present theoretical study has been provided by the experimental production of molecular oxygen clusters, and by the observation of an antiferromagnetic ordering of the localized molecular spins in the low temperature cc-phase of solid oxygen. We have studied small (02),, clusters with n = 2, 3 and 4, by performing unrestricted Moller Plesset (UMP2) calculations. Focusing on magnetic states showing localized molecular spins, emphasis is placed on the analysis of the evolution of the magnetic behavior as the cluster size increases, and as the geometric arrangement of the oxygen molecules changes for fixed cluster size. Though the clusters treated are small, fingerprints of the cooperative antiferromagnetism known to occur in the low temperature phase of solid oxygen are already visible in the small clusters. (C) 2013 Elsevier B.V. All rights reserved.
E-info
https://repository.uantwerpen.be/docman/iruaauth/92f42c/63a6316.pdf
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