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Title: The exchange coupling in Cr3On (n = 0-3) clusters
Authors: Janssens, Ewald ×
Hou, Xin Juan
Neukermans, Sven
Wang, Xin
Silverans, Roger
Lievens, Peter
Nguyen, Minh Tho #
Issue Date: 17-May-2007
Publisher: American Chemical Society
Series Title: Journal of Physical Chemistry A vol:111 issue:20 pages:4150-4157
Abstract: The structures of neutral and cationic Cr3On0,+ (n = 0-3) clusters are calculated with density functional theory employing the BLYP and BP86 functionals. Gas-phase CrnOm clusters are produced by laser vaporization and characterized with time-of-flight mass spectrometry. The ionization energies of Cr3On (n = 0-2) are determined with threshold photoionization spectroscopy using tunable laser light in the 4.5-5.60 eV range. On the basis of a comparison between experimental and calculated ionization energies, ground-state structures were assigned. The influence of sequential addition of oxygen on the exchange coupling between the chromium atoms is investigated providing evidence for enhanced ferromagnetic coupling of chromium atoms in both the neutral and cationic Cr3On0,+ clusters. This evidence of superexchange interaction through oxygen extends earlier ideas to control the magnetic interactions in the chromium dimer via chemical reactions with oxygen toward larger chromium clusters.
URI: 
ISSN: 1089-5639
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Solid State Physics and Magnetism Section
Quantum Chemistry and Physical Chemistry Section
× corresponding author
# (joint) last author

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