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Title: Controlling the spin of metal atoms adsorbed on oxide surfaces: Ni on regular and defective sites of the MgO(001) surface
Author: López, N.
Paniagua, Juan Carlos
Illas i Riera, Francesc
Keywords: Níquel
Propietats magnètiques
Pel·lícules fines
Òxids metàl·lics
Magnetic properties
Thin films
Metallic oxides
Issue Date: 2002
Publisher: American Institute of Physics
Abstract: We have analyzed the relative energy of nonmagnetic and magnetic low-lying electronic states of Ni atoms adsorbed on regular and defective sites of the MgO(001) surface. To this end cluster and periodic surface models are used within density functional theory. For Ni atoms adsorbed on oxygen vacancies at low coverage, the interaction energy between the metal and the support is much larger than on regular sites. Strong bonding results in a diamagnetic adsorbed species and the energy required to reach the high-spin state increases. Moreover, a correlation appears between the low-spin to high-spin energy difference and the interaction energy hypothesizing that it is possible to prepare the surface to tune the high-spin to low-spin energy difference. Magnetic properties of adsorbed thin films obtained upon increasing coverage are more difficult to interpret. This is because the metallic bond is readily formed and dominates over the effect of the atoms directly bound to the vacancy.
Note: Reproducció del document publicat a:
It is part of: Journal of Chemical Physics, 2002, vol. 117, num. 20, p. 9445-9451
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ISSN: 0021-9606
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)

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