Magnetic anisotropy of transitionmetal dimers and isolated adatoms on
nonmagnetic substrates. P. Błoński, J. Hafner. Fakultät für Physik and Center for ...
k Workshop on Magnetism in Complex Systems, Wien, 1619.04.2009
Magnetic anisotropy of transitionmetal dimers and isolated adatoms on nonmagnetic substrates P. Błoński, J. Hafner Fakultät für Physik and Center for Computational Materials Science, Universität Wien
k Workshop on Magnetism in Complex Systems, Wien, 1619.04.2009
Outline
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Cluster geometry
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Motivation
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Computational method
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Trends in binding energies, geometries, magnetic moments – collinear and noncollinear calculations
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Summary and conclusions
Magnetic anisotropy of small transitionmetal clusters
k Workshop on Magnetism in Complex Systems, Wien, 1619.04.2009
Cluster geometry
CLUSTERS – finite aggregates of atoms and molecules bound by forces which may be metallic, covalent, ionic, hydrogenbonded or vanderWaals in characters and can contain from a few to tens of thousand of atoms MOLECULES usually have a well defined composition and structure Dozens of isomers even for a small cluster (Ar13) Davis et al. J. Chem. Phys. 86 (1987) 6456
Type
Nature of bonding
Binding energy
Ionic
Examples (NaCl)n, Nan Fn1
ionic bonds
2 – 4 eV
Covalent
C60, Sn
covalent bonding
1 – 4 eV
Simple and noble metals
Nan, Aln , Agn
metallic bonds
0.5 – 3 eV
Transition metal van der Waals
Nin, Pdn, Ptn metallocovalent rare gas clusters dispersion
Magnetic anisotropy of small transitionmetal clusters
0.5 – 3 eV