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Erschienen in:
Synthesis of Tailored Nanoparticles in Flames: Chemical Kinetics, In Situ Diagnostics, Numerical Simulation, and Process Development Kapitel lesen Erstes Kapitel lesen

2012 | OriginalPaper | Buchkapitel

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

verfasst von : Sanjubala Sahoo, Markus E. Gruner, Alfred Hucht, Georg Rollmann, Peter Entel

Erschienen in: Nanoparticles from the Gasphase

Verlag: Springer Berlin Heidelberg

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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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Vorheriges Kapitel Chemical Vapor Synthesis of Nanocrystalline Oxides
Nächstes Kapitel Synthesis and Film Formation of Monodisperse Nanoparticles and Nanoparticle Pairs
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Metadaten
Titel
Nucleation, Structure and Magnetism of Transition Metal Clusters from First Principles
verfasst von
Sanjubala Sahoo
Markus E. Gruner
Alfred Hucht
Georg Rollmann
Peter Entel
Copyright-Jahr
2012
Verlag
Springer Berlin Heidelberg
Buch
Nanoparticles from the Gasphase

Print ISBN: 978-3-642-28545-5

Electronic ISBN: 978-3-642-28546-2

Copyright-Jahr: 2012

DOI
https://doi.org/10.1007/978-3-642-28546-2_3

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