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Journal of Chemical Physics / Volume 130 / Issue 16 / ARTICLES / Gas Phase Dynamics and Structure: Spectroscopy, Molecular Interactions, Scattering, and Photochemistry

J. Chem. Phys. 130, 164313 (2009); http://dx.doi.org/10.1063/1.3123808 (6 pages)

Stable T2Sin (T = Fe,Co,Ni,1 ≤ n ≤ 8) cluster motifs

R. Robles and S. N. Khanna

Department of Physics, Virginia Commonwealth University, Richmond, Virginia 23284-2000, USA

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(Received 27 February 2009; accepted 3 April 2009; published online 29 April 2009; corrected 1 May 2009)

First principles studies on the geometry, electronic structure, and magnetic properties of neutral and anionic Fe2Sin, Co2Sin, and Ni2Sin (1 ≤ n ≤ 8) clusters have been carried out within a gradient corrected density functional framework. It is shown that these clusters display a variety of magnetic species with varying magnetic moment and different magnetic coupling between the two transition metal atoms. While Fe2Sin clusters are mostly ferromagnetic with large moments, Ni2Sin clusters are mostly nonmagnetic. Our studies of the variation of the binding energy upon addition of successive Si atoms and the gap between the highest occupied molecular orbital and the lowest unoccupied molecular orbital indicate that many of the motifs are quite stable and could be suitable as building blocks for generating magnetic cluster assembled materials. The studies also reveal motifs that could be used in molecular electronic devices to generate spin polarized currents or large magnetoresistance.

© 2009 American Institute of Physics

Article Outline

  1. INTRODUCTION
  2. THEORETICAL APPROACH
  3. RESULTS AND DISCUSSION OF RESULTS
  4. CONCLUSIONS

EDITORIALLY RELATED

  1. Publisher's Note: “Stable T2Sin (T=Fe,Co,Ni,1<=n<=8) cluster motifs” [J. Chem. Phys. 130, 164313 (2009)]
    R. Robles et al.
    J. Chem. Phys. 131, 039902 (2009)JCPSA6000131000003039902000001

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KEYWORDS and PACS

Keywords

atomic clusters, binding energy, cobalt compounds, density functional theory, energy gap, ferromagnetic materials, iron compounds, magnetic moments, magnetic semiconductors, nanostructured materials, nickel compounds, spin polarised transport

PACS

  • 61.46.Bc

    Structure of clusters (e.g., metcars; not fragments of crystals; free or loosely aggregated or loosely attached to a substrate)

  • 75.50.Dd

    Nonmetallic ferromagnetic materials

  • 73.22.-f

    Electronic structure of nanoscale materials and related systems

  • 75.50.Pp

    Magnetic semiconductors

  • 75.30.Cr

    Saturation moments and magnetic susceptibilities

  • 71.15.Mb

    Density functional theory, local density approximation, gradient and other corrections

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.3123808

PUBLICATION DATA

ISSN

0021-9606 (print)  
1089-7690 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

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