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Electronic structure and magnetic properties of TMRh12 clusters

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Zeitschrift für Physik D Atoms, Molecules and Clusters

Abstract

The electronic structure and magnetic properties of Rh 3d transition-metal (TMRh12) clusters are studied by using a linear combination of atomic orbitals and molecular orbitals method within the density functional theory. The equilibrium bond lengths obtained for TMRh12 clusters compare well with other theoretical results and show a small contraction in comparison with those of Rh13 and bulk interatomic spacings. A contraction trend is also established for TMRh12 with an increase in the atomic number of the TM atoms. A mechanism leading to a giant magnetic moment on Rh and a local magnetic moment on impurities is discussed in detail. An interesting antiferromagnetic-to-ferromagnetic switch of impurities with an increase in the atomic number is found and accounted for in terms of the virtual bound-state model. The relationship between magnetic moments of the clusters and the interatomic spacing is investigated systemmatically, and superparamagnetic behaviour for some TMRh12 clusters is found.

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Authors and Affiliations

  1. Department of Physics, National University of Singapore, Singapore

    G.W. Zhang, Y.P. Feng & C.K. Ong

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  1. G.W. Zhang
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  2. Y.P. Feng
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  3. C.K. Ong
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Zhang, G., Feng, Y. & Ong, C. Electronic structure and magnetic properties of TMRh12 clusters. Z Phys D - Atoms, Molecules and Clusters 38, 241–247 (1996). https://doi.org/10.1007/s004600050088

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  • DOI: https://doi.org/10.1007/s004600050088

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