Effects of the covalent linker groups on the spin transport properties of single nickelocene molecules attached to single-walled carbon nanotubes

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

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

The understanding of how the spin moment of a magnetic molecule transfers to a carbon nanotube, when the molecule is attached to it, is crucial for designing novel supramolecular spin devices. Here we explore such an issue by modeling the spin transport of a single-walled carbon nanotube grafted with one nickelocene molecule. In particular we investigate how the electron transport becomes spin-polarized depending on the specific linking group bonding nickelocene to the nanotube. We consider as linkers both aziridine and pyrrolidine rings and the amide group. Our calculations show that, at variance with aziridine, both pyrrolidine and amide, do alter the sp 2 character of the binding site of the nanotube and thus affect the transmission around the Fermi level. However, only aziridine allows transferring the spin polarization of the nickelocene to the nanotube, whose conductance at the Fermi level becomes spin-polarized. This suggests the superiority of aziridine as a linker for grafting magnetic molecules onto carbon nanotubes with efficient spin filtering functionality.

Original languageEnglish
Article number194707
JournalJournal of Chemical Physics
Volume136
Issue number19
DOIs
Publication statusPublished - 21 May 2012
Externally publishedYes

Fingerprint

Single-walled carbon nanotubes (SWCN)
Transport properties
transport properties
carbon nanotubes
Nanotubes
Carbon Nanotubes
Molecules
Fermi level
Amides
molecules
nanotubes
Spin polarization
amides
Binding Sites
aziridine
moments
rings
polarization
pyrrolidine
electrons

ASJC Scopus subject areas

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

Cite this

Effects of the covalent linker groups on the spin transport properties of single nickelocene molecules attached to single-walled carbon nanotubes. / Wei, Peng; Sun, Lili; Benassi, Enrico; Shen, Ziyong; Sanvito, Stefano; Hou, Shimin.

In: Journal of Chemical Physics, Vol. 136, No. 19, 194707, 21.05.2012.

Research output: Contribution to journalArticle

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AU - Sanvito, Stefano

AU - Hou, Shimin

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