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Structure and magnetic properties of FenGd clusters, n = 12 − 19

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Abstract

The electronic, geometrical, and magnetic structures of iron clusters Fe n substituted with a single Gd atom are studied using density functional theory with generalized gradient approximation for n = 12 − 19. An all electron basis set of a triple-ζ quality is chosen for the iron atoms whereas an effective core potential and the basis set of a triple-ζ quality are used for the Gd atom in optimizations of Fe n Gd clusters. The lowest total energy state of a Fe n Gd cluster was found to possess a geometrical structure where the Gd atom substitutes for a surface Fe atom of the Fe n+1 cluster at given n. The total spin of a substituted cluster is larger than the total spin of the lowest total energy state of a unary iron cluster with the same number of atoms. The binding energy per atom in a substituted Fe n−1Gd cluster is somewhat smaller than the binding energy per atom in a non-substituted Fe n cluster. That is, the Gd substitution increases the total spin magnetic moment but destabilizes substituted iron clusters.

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Authors and Affiliations

  1. Department of Physics, Florida A&M University, Tallahassee, 32307, Florida, USA

    Gennady L. Gutsev, Lewis E. Johnson, Kalayu G. Belay & Charles A. Weatherford

  2. Department of Chemistry and Biochemistry, Florida State University, Tallahassee, 32306, Florida, USA

    Lavrenty G. Gutsev

  3. College of Engineering & Science, Louisiana Tech University, LA, 71272, Ruston, USA

    B. Ramu Ramachandran

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  1. Gennady L. Gutsev
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  2. Lewis E. Johnson
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Correspondence to Gennady L. Gutsev.

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Gutsev, G., Johnson, L., Belay, K. et al. Structure and magnetic properties of FenGd clusters, n = 12 − 19. Eur. Phys. J. D 68, 81 (2014). https://doi.org/10.1140/epjd/e2014-40830-3

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