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Title: Structure dependent magnetic coupling in cobalt-doped silicon clusters
Authors: Li, Yejun
Nguyen, Minh Tam
Woodham, Alex P.
Lyon, Jonathan T.
Li, Zhe
Lievens, Peter
Fielicke, André
Nguyen, Minh
Janssens, Ewald # ×
Issue Date: 4-Aug-2016
Publisher: American Chemical Society
Series Title: Journal of Physical Chemistry C vol:120 pages:19454-19460
Abstract: The structure of cobalt-doped silicon clusters, Si_nCo^+ (n = 5−8) and Si_nCo_2^+ (n = 8−12), is investigated in a
combined infrared multiple photon dissociation spectroscopy
and density functional theory study. The singly doped clusters have exohedral structures in which the Co atom substitutes an atom of bare Si_{n+1}^+ clusters. In the doubly doped Si_nCo_2^+ clusters, the second Co atom is adsorbed to the singly doped counterparts and, for n ≥ 9, one of the Co atoms is encapsulated by a silicon cage. Computational analysis of the electronic and magnetic properties of the identified isomers indicates a distance dependent magnetic coupling between the Co atoms in the Si_nCo_2^+ clusters.
ISSN: 1932-7447
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Quantum Chemistry and Physical Chemistry Section
Solid State Physics and Magnetism Section
× corresponding author
# (joint) last author

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