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Shellwise Mackay transformation in iron nanoclusters.

Georg Rollmann1, Markus E Gruner, Alfred Hucht

  • 1Physics Department, University of Duisburg-Essen, 47048, Duisburg, Germany.

Physical Review Letters
|October 13, 2007
PubMed
Summary
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Density functional theory reveals stable structures for iron clusters. A novel conformation with a close-packed core and icosahedral surface emerges for magic-number clusters.

Area of Science:

  • Materials Science
  • Computational Physics
  • Nanotechnology

Background:

  • Understanding the structure-property relationship in atomic clusters is crucial for designing novel materials.
  • Iron clusters exhibit complex structural and magnetic behaviors that are sensitive to size and composition.

Purpose of the Study:

  • To investigate the structural and magnetic properties of iron clusters up to 641 atoms.
  • To identify stable isomers and explore novel low-energy conformations.
  • To elucidate the atomic arrangements and their influence on cluster stability.

Main Methods:

  • Density functional theory (DFT) calculations were employed.
  • Full geometric optimizations were performed for various iron cluster sizes.
  • Energetic stability of different isomers was analyzed.

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Main Results:

  • Body-centered cubic (bcc) isomers are energetically favored for iron clusters larger than approximately 100 atoms.
  • A new stable conformation was identified for magic-number clusters.
  • This novel structure features a close-packed core, an icosahedral surface, and intermediate shells transforming along the Mackay path.
  • This transformation creates a favorable bcc environment for subsurface atoms, with Fe55's shellwise Mackay-transformed morphology being a ground-state candidate.

Conclusions:

  • Iron cluster structures transition towards bcc arrangements at larger sizes.
  • A unique, stable conformation with mixed geometries (close-packed, icosahedral, Mackay path) exists for specific cluster sizes.
  • This discovery offers new insights into the complex phase diagrams of metallic clusters and potential applications in nanotechnology.