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The role of d-orbital polarization on rhodium cluster collisions

  • F. Muñoz
  • J. Rogan
  • G. García
  • J.A. Valdivia
  • R. Ramírez
  • M. KiwiEmail author
Clusters and Nanostructures Regular Article

Abstract.

The effects due to d-orbital polarization in collision processes between a single rhodium atom and a 12 atom rhodium cluster are investigated by means of ab initio molecular dynamics. For the initial configuration of the 12 atom rhodium targets we adopt two different low energy structures. The kinetic energy and impact parameter of the projectile are chosen in such a way that fusion, scattering and fragmentation of the cluster do occur. The collision is treated by means of density functional theory molecular dynamics (DFT-MD). Both spin unpolarized and polarized treatments are implemented in order to clearly distinguish the effects that are due to d-orbital polarization. We find a novel block dynamics, of parts of the cluster, which is due to the directional nature of d-bonds. In addition, the treatment of the collisions by means of high temperature DFT dynamics yields promising minimal energy configurations, which are target dependent but are difficult to obtain otherwise.

Keywords

Impact Parameter Spin Polarization Gold Cluster Collision Process Ground State Structure 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2011

Authors and Affiliations

  • F. Muñoz
    • 1
    • 2
  • J. Rogan
    • 1
    • 2
  • G. García
    • 2
    • 3
  • J.A. Valdivia
    • 1
    • 2
  • R. Ramírez
    • 2
    • 3
  • M. Kiwi
    • 1
    • 2
    • 3
    Email author
  1. 1.Departamento de Física, Facultad de Ciencias, Universidad de ChileSantiagoChile
  2. 2.Centro para el Desarrollo de la Nanociencia y la Nanotecnología, CEDENNASantiagoChile
  3. 3.Facultad de Física, Pontificia Universidad Católica de ChileSantiagoChile

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