Eur. Phys. J. D 64, 45-51 (2011)
https://doi.org/10.1140/epjd/e2011-20052-1

Regular Article

The role of d-orbital polarization on rhodium cluster collisions^*

¹ Departamento de Física, Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago, Chile
² Centro para el Desarrollo de la Nanociencia y la Nanotecnología, CEDENNA, Avda. Ecuador 3493, Santiago, Chile
³ Facultad de Física, Pontificia Universidad Católica de Chile, Casilla 306, 7820436 Santiago, Chile

^a e-mail: mkiwi@puc.cl

Received: 20 January 2011
Received in final form: 8 April 2011
Published online: 29 July 2011

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.