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Nucleation, Structure and Magnetism of Transition Metal Clusters from First Principles

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Nanoparticles from the Gasphase

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Abstract

Properties of transition metal (TM) clusters such as structural stability, growth and magnetic properties are studied using the density functional theory (DFT). We find that for both elemental and binary clusters, different morphologies are stable for different ranges of cluster sizes. We discuss possible structural transformations namely Jahn-Teller (JT) and Mackay transformation (MT) occurring in TM clusters. While the JT-distorted cluster is stable for a Fe\(_{13}\) icosahedron, the MT-distorted structure is stable for Co\(_{13}\). For Ni\(_{13}\), however, both distortions lead to similar energies. In larger clusters, both JT and MT compete with each other, and as a result we find a higher stability for large Fe clusters with a shell wise Mackay transformation. Studies on binary Fe-Pt clusters show a segregation tendency of Pt atoms to the surfaces of the clusters. The ordered Fe-Pt icosahedral structures show enhanced stability compared to the L1\(_0\) cuboctahedron. From the studies on magnetocrystalline anisotropy (MAE) for clusters, we find that relaxed Fe\(_{13}\) and Ni\(_{13}\) have several orders of magnitude larger MAE as compared to the corresponding bulk values. However, Co\(_{13}\) does not follow this trend.

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Acknowledgments

We thank the John von Neumann Institute for Computing, the Jülich supercomputing Center and the Center for Computational Sciences and Simulation (CCSS), University of Duisburg-Essen for computation time and support. Also Financial support was granted by the Deutsche Forschungsgemeinschaft through SFB 445.

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  1. Faculty of Physics and Center for Nanointegration CENIDE, University of Duisburg-Essen, Lotharstraße 1, 47057, Duisburg, Germany

    Sanjubala Sahoo, Markus E. Gruner, Alfred Hucht, Georg Rollmann & Peter Entel

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  1. Sanjubala Sahoo
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  2. Markus E. Gruner
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  3. Alfred Hucht
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Correspondence to Peter Entel .

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Editors and Affiliations

  1. , Department of Physics and CeNIDE, University of Duisburg-Essen, Lotharstr. 1, Duisburg, 47048, Germany

    Axel Lorke

  2. , Nanoparticle Process Technology, University of Duisburg-Essen, Lotharstr. 1, Duisburg, 47048, Germany

    Markus Winterer

  3. Institute for Nano Structures, and Technology (NST), University of Duisburg-Essen, Lotharstr. 1, Duisburg, 47048, Germany

    Roland Schmechel

  4. IVG, Institute for Combustion, and Gasdynamics, University of Duisburg-Essen, Lotharstr. 1, Duisburg, 47048, Germany

    Christof Schulz

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Sahoo, S., Gruner, M.E., Hucht, A., Rollmann, G., Entel, P. (2012). Nucleation, Structure and Magnetism of Transition Metal Clusters from First Principles. In: Lorke, A., Winterer, M., Schmechel, R., Schulz, C. (eds) Nanoparticles from the Gasphase. NanoScience and Technology. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-28546-2_3

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