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Title: Influence of Cr doping on the stability and structure of small cobalt oxide clusters
Authors: Tung, Nguyen Thanh
Nguyen, Minh Tam
Nguyen, Minh
Lievens, Peter
Janssens, Ewald # ×
Issue Date: 29-Jul-2014
Publisher: American Institute of Physics
Series Title: Journal of Chemical Physics vol:141
Article number: 044311
Abstract: The stability of mass-selected pure cobalt oxide and chromium doped cobalt oxide cluster cations, Co_nO_m^+
and Co_{n−1}CrO_m^+ (n = 2,3; m = 2–6 and n = 4; m = 3–8), has been investigated using photodissociation mass spectrometry. Oxygen-rich Co_nO_m^+ clusters (m ≥ n + 1 for n = 2, 4 and m ≥ n + 2 for n = 3) prefer to photodissociate via the loss of an oxygen molecule, whereas oxygen poorer clusters favor the evaporation of oxygen atoms. Substituting a single Co atom by a single Cr atom alters the dissociation behavior. All investigated Co_{n−1}CrO_m^+
clusters, except CoCrO_2^+ and CoCrO_3^+, prefer to decay by eliminating a neutral oxygen molecule. Co_2O_2^+, Co_4O_3^+, Co_4O_4^+, and CoCrO_2^+ are found to be relatively difficult to dissociate and appear as fragmentation product of several larger clusters, suggesting that they are particularly stable. The geometric structures of pure and Cr doped cobalt oxide species are studied using density functional theory calculations. Dissociation energies for different evaporation channels are calculated and compared with the experimental observations. The influence of the dopant atom on the structure and the stability of the clusters is discussed.
ISSN: 0021-9606
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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