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

Fingerprint

Adatoms
Single-walled carbon nanotubes (SWCN)
Nickel
Transport properties
adatoms
nanotubes
transport properties
carbon nanotubes
nickel
Nanotubes
Molecules
molecules
Magnetoelectronics
Carbon Nanotubes
Electron scattering
Fermi level
Green's function
Density functional theory
electron scattering
Green's functions

ASJC Scopus subject areas

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

Cite this

Spin transport properties of single metallocene molecules attached to single-walled carbon nanotubes via nickel adatoms. / Wei, Peng; Sun, Lili; Benassi, Enrico; Shen, Ziyong; Sanvito, Stefano; Hou, Shimin.

In: Journal of Chemical Physics, Vol. 134, No. 24, 244704, 28.06.2011.

Research output: Contribution to journalArticle

@article{e8e99ec55ec74d458572d06401bfb9f8,
title = "Spin transport properties of single metallocene molecules attached to single-walled carbon nanotubes via nickel adatoms",
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.",
author = "Peng Wei and Lili Sun and Enrico Benassi and Ziyong Shen and Stefano Sanvito and Shimin Hou",
year = "2011",
month = "6",
day = "28",
doi = "10.1063/1.3603446",
language = "English",
volume = "134",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics Publising LLC",
number = "24",

}

TY - JOUR

T1 - Spin transport properties of single metallocene molecules attached to single-walled carbon nanotubes via nickel adatoms

AU - Wei, Peng

AU - Sun, Lili

AU - Benassi, Enrico

AU - Shen, Ziyong

AU - Sanvito, Stefano

AU - Hou, Shimin

PY - 2011/6/28

Y1 - 2011/6/28

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=79960187241&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=79960187241&partnerID=8YFLogxK

U2 - 10.1063/1.3603446

DO - 10.1063/1.3603446

M3 - Article

VL - 134

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 24

M1 - 244704

ER -