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The role of d-orbital polarization on rhodium cluster collisions

  • Clusters and Nanostructures
  • Regular Article
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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.

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Authors and Affiliations

  1. Departamento de Física, Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago, Chile

    F. Muñoz, J. Rogan, J.A. Valdivia & M. Kiwi

  2. Centro para el Desarrollo de la Nanociencia y la Nanotecnología, CEDENNA, Avda. Ecuador 3493, Santiago, Chile

    F. Muñoz, J. Rogan, G. García, J.A. Valdivia, R. Ramírez & M. Kiwi

  3. Facultad de Física, Pontificia Universidad Católica de Chile, Casilla 306, 7820436, Santiago, Chile

    G. García, R. Ramírez & M. Kiwi

Authors
  1. F. Muñoz
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  2. J. Rogan
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  3. G. García
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  4. J.A. Valdivia
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  5. R. Ramírez
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  6. M. Kiwi
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Corresponding author

Correspondence to M. Kiwi.

Additional information

Supported by the Fondo Nacional de Investigaciones Científicas y Tecnológicas (FONDECYT, Chile) under grants 1090225 (MK and JR), 1080239 (GG and RR), 1070854 and 1110135 (JAV), and Financiamiento Basal para Centros Científicos y Tecnológicos de Excelencia.

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Muñoz, F., Rogan, J., García, G. et al. The role of d-orbital polarization on rhodium cluster collisions. Eur. Phys. J. D 64, 45–51 (2011). https://doi.org/10.1140/epjd/e2011-20052-1

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  • DOI: https://doi.org/10.1140/epjd/e2011-20052-1

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