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Journal of Chemical Physics / Volume 134 / Issue 24 / ARTICLES / Surfaces, Interfaces, and Materials

J. Chem. Phys. 134, 244704 (2011); http://dx.doi.org/10.1063/1.3603446 (8 pages)

Spin transport properties of single metallocene molecules attached to single-walled carbon nanotubes via nickel adatoms

Peng Wei1, Lili Sun1, Enrico Benassi2, Ziyong Shen1, Stefano Sanvito3, and Shimin Hou1

1Key Laboratory for the Physics and Chemistry of Nanodevices, Department of Electronics, Centre for Nanoscale Science and Technology, Peking University, Beijing 100871, China
2Centro S3, CNR Istituto di Nanoscienze, 41125 Modena, Italy
3School of Physics and CRANN, Trinity College, Dublin 2, Ireland

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(Received 12 January 2011; accepted 5 June 2011; published online 28 June 2011)

The spin-dependent transport properties of single ferrocene, cobaltocene, and nickelocene molecules attached to the sidewall of a (4,4) armchair single-walled carbon nanotube via a Ni adatom are investigated by using a self-consistent ab initio approach that combines the non-equilibrium Green's function formalism with the spin density functional theory. Our calculations show that the Ni adatom not only binds strongly to the sidewall of the nanotube, but also maintains the spin degeneracy and affects little the transmission around the Fermi level. When the Ni adatom further binds to a metallocene molecule, its density of states is modulated by that of the molecule and electron scattering takes place in the nanotube. In particular, we find that for both cobaltocene and nickelocene the transport across the nanotube becomes spin-polarized. This demonstrates that metallocene molecules and carbon nanotubes can become a promising materials platform for applications in molecular spintronics.

© 2011 American Institute of Physics

Article Outline

  1. INTRODUCTION
  2. CALCULATION METHOD
  3. RESULTS AND DISCUSSION
    1. Atomic structure and electronic transport properties of a (4,4) armchair SWCNT with one adsorbed Ni adatom
    2. Spin transport properties of single metallocene molecules attached to a (4, 4) SWCNT through one Ni adatom
  4. CONCLUSION

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KEYWORDS and PACS

Keywords

ab initio calculations, adsorption, binding energy, carbon nanotubes, cobalt compounds, density functional theory, electronic density of states, Fermi level, Green's function methods, iron compounds, magnetoelectronics, molecular magnetism, nickel compounds, organometallic compounds, SCF calculations, spin polarised transport, surface states

PACS

  • 75.76.+j

    Spin transport effects

  • 61.50.Lt

    Crystal binding; cohesive energy

  • 68.43.Fg

    Adsorbate structure (binding sites, geometry)

  • 72.25.-b

    Spin polarized transport

  • 73.20.At

    Surface states, band structure, electron density of states

  • 75.50.Xx

    Molecular magnets

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.3603446

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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