Publication
Title
Evolution of the atomic structure and the magnetism of small oxygen clusters
Author
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.
Language
English
Source (journal)
Computational and theoretical chemistry. - Amsterdam, 2011, currens
Publication
Amsterdam : 2013
ISSN
2210-271X
Volume/pages
1021(2013), p. 215-221
ISI
000325905400029
Full text (Publisher's DOI)
Full text (publisher's version - intranet only)
UAntwerpen
Faculty/Department
Research group
Publication type
Subject
Affiliation
Publications with a UAntwerp address
External links
Web of Science
Record
Identification
Creation 16.12.2013
Last edited 26.07.2017
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