Theoretical study of the charge transfer in supported transition metal microclusters

  • E. Martínez
  • R. RoblesEmail author
  • A. Vega
  • R. C. Longo
  • L. J. Gallego
Electronic and Structural Properties


The validity of the local charge neutrality approximation within the tight-binding method has been benchmarked against the global charge neutrality approximation. Calculations have been performed for Fe microclusters supported on the Ni(001) surface using a self-consistent spd tight-binding method parametrised to ab initio tight-binding linear muffin-tin orbital results. In order to enhance the effect of the hybridisation between both elements, we have considered an artificial strong interfacial relaxation of the geometries which were predicted by means of molecular dynamics calculations. Our results confirm the validity of the local charge neutrality approximation when a careful parametrisation is used and appropriate values for the charge in each site are elected.


Spectroscopy Neural Network State Physics Molecular Dynamic Charge Transfer 
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Copyright information

© EDP Sciences/Società Italiana di Fisica/Springer-Verlag 2005

Authors and Affiliations

  • E. Martínez
    • 1
  • R. Robles
    • 2
    Email author
  • A. Vega
    • 1
  • R. C. Longo
    • 3
  • L. J. Gallego
    • 3
  1. 1.Departamento de Física Teórica, Atómica y ÓpticaUniversidad de ValladolidValladolidSpain
  2. 2.Department of PhysicsUppsala UniversityUppsalaSweden
  3. 3.Departamento de Física de la Materia CondensadaFacultad de Física, Universidad de Santiago de CompostelaSantiago de CompostelaSpain

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