caa a22 4500 445864885 CHVBK 20180317145454.0 cr unu---uuuuu 170323e20110901xx s 000 0 eng 10.1140/epjd/e2011-20052-1 doi (NATIONALLICENCE)springer-10.1140/epjd/e2011-20052-1 The role of d-orbital polarization on rhodium cluster collisions [Elektronische Daten] [F. Muñoz, J. Rogan, G. García, J.A. Valdivia, R. Ramírez, M. Kiwi] 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. EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg, 2011 Muñoz F. Departamento de Física, Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago, Chile aut Rogan J. Departamento de Física, Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago, Chile aut García G. Centro para el Desarrollo de la Nanociencia y la Nanotecnología, CEDENNA, Avda. Ecuador 3493, Santiago, Chile aut Valdivia J.A. Departamento de Física, Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago, Chile aut Ramírez R. Centro para el Desarrollo de la Nanociencia y la Nanotecnología, CEDENNA, Avda. Ecuador 3493, Santiago, Chile aut Kiwi M. Departamento de Física, Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago, Chile aut The European Physical Journal D Springer-Verlag 64/1(2011-09-01), 45-51 1434-6060 64:1<45 2011 64 10053 https://doi.org/10.1140/epjd/e2011-20052-1 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1140/epjd/e2011-20052-1 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Muñoz F. Departamento de Física, Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago, Chile aut NATIONALLICENCE 700 1- Rogan J. Departamento de Física, Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago, Chile aut NATIONALLICENCE 700 1- García G. Centro para el Desarrollo de la Nanociencia y la Nanotecnología, CEDENNA, Avda. Ecuador 3493, Santiago, Chile aut NATIONALLICENCE 700 1- Valdivia J.A. Departamento de Física, Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago, Chile aut NATIONALLICENCE 700 1- Ramírez R. Centro para el Desarrollo de la Nanociencia y la Nanotecnología, CEDENNA, Avda. Ecuador 3493, Santiago, Chile aut NATIONALLICENCE 700 1- Kiwi M. Departamento de Física, Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago, Chile aut NATIONALLICENCE 773 0- The European Physical Journal D Springer-Verlag 64/1(2011-09-01), 45-51 1434-6060 64:1<45 2011 64 10053 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer