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

Peng Wei, Lili Sun, Enrico Benassi, Ziyong Shen, Stefano Sanvito, Shimin Hou

Research output: Contribution to journalArticle

13 Citations (Scopus)

Abstract

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 Greens 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.

Original languageEnglish
Article number244704
JournalJournal of Chemical Physics
Volume134
Issue number24
DOIs
Publication statusPublished - 28 Jun 2011
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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