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Title: The geometric, electronic, and magnetic properties of Ag5X+ (X=Sc, Ti, V, Cr, Mn, Fe, Co, and Ni) clusters
Authors: Janssens, Ewald ×
Hou, Xin-Juan
Nguyen, Minh Tho
Lievens, Peter #
Issue Date: May-2006
Publisher: Amer inst physics
Series Title: Journal of Chemical Physics vol:124 issue:18 pages:1-8
Article number: 184319
Abstract: Density functional theory calculations are performed on small cationic transition metal doped silver clusters, Ag5X+ (X=Sc, Ti, V, Cr, Mn, Fe, Co, and Ni) using the B3LYP and BP86 functionals. Several two-dimensional and three-dimensional isomers with the dopant at a high coordinated site are found to be close in energy. The relative energy of the isomers is checked with CCSD(T). The interaction between the dopant 3d electrons and the host is discussed by considering the density of states and the shape of the molecular orbitals. A large local spin magnetic moment on the dopant atom is predicted. (c) 2006 American Institute of Physics.
URI: 
ISSN: 0021-9606
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Physics and Astronomy - miscellaneous
Solid State Physics and Magnetism Section
Quantum Chemistry and Physical Chemistry Section
× corresponding author
# (joint) last author

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