Abstract
The spin transport properties of a series of 3d transition metal(ii) phthalocyanines (MPc, M = Mn, Fe, Co, Ni, Cu and Zn) sandwiched between two semi-infinite armchair single-walled carbon nanotube electrodes are investigated by using a self-consistent ab initio approach that combines the non-equilibrium Green’s function formalism with spin density functional theory. Our calculations show that among the six molecules only MnPc and FePc can act as nearly perfect spin filters and at the same time have a large transmission around the Fermi level. This is dominated by the highest occupied molecular orbital (HOMO) of the corresponding MPc molecule. In contrast to the other four MPc molecules, whose HOMO is the a1u orbital located over the Pc ring, the HOMO of MnPc and FePc is a doubly degenerate π-type orbital composed of the 3dxz and 3dyz atomic orbitals of the metal center. The spin polarization of MnPc and FePc is independent of the size of the SWCNT electrodes and can be tuned by chemisorption at the metal center, demonstrating that MPc and carbon nanotubes are a promising materials platform for applications in molecular spintronics.
| Original language | English |
|---|---|
| Pages (from-to) | 10805-10811 |
| Number of pages | 7 |
| Journal | Physical Chemistry Chemical Physics |
| Volume | 12 |
| Issue number | 36 |
| DOIs | |
| Publication status | Published - 1 Jan 2010 |
| Externally published | Yes |
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ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry
Cite this
Spin transport properties of 3d transition metal(ii) phthalocyanines in contact with single-walled carbon nanotube electrodes. / Shen, Xin; Sun, Lili; Yi, Zelong; Benassi, Enrico; Zhang, Ruoxing; Shen, Ziyong; Sanvito, Stefano; Hou, Shimin.
In: Physical Chemistry Chemical Physics, Vol. 12, No. 36, 01.01.2010, p. 10805-10811.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Spin transport properties of 3d transition metal(ii) phthalocyanines in contact with single-walled carbon nanotube electrodes
AU - Shen, Xin
AU - Sun, Lili
AU - Yi, Zelong
AU - Benassi, Enrico
AU - Zhang, Ruoxing
AU - Shen, Ziyong
AU - Sanvito, Stefano
AU - Hou, Shimin
PY - 2010/1/1
Y1 - 2010/1/1
N2 - The spin transport properties of a series of 3d transition metal(ii) phthalocyanines (MPc, M = Mn, Fe, Co, Ni, Cu and Zn) sandwiched between two semi-infinite armchair single-walled carbon nanotube electrodes are investigated by using a self-consistent ab initio approach that combines the non-equilibrium Green’s function formalism with spin density functional theory. Our calculations show that among the six molecules only MnPc and FePc can act as nearly perfect spin filters and at the same time have a large transmission around the Fermi level. This is dominated by the highest occupied molecular orbital (HOMO) of the corresponding MPc molecule. In contrast to the other four MPc molecules, whose HOMO is the a1u orbital located over the Pc ring, the HOMO of MnPc and FePc is a doubly degenerate π-type orbital composed of the 3dxz and 3dyz atomic orbitals of the metal center. The spin polarization of MnPc and FePc is independent of the size of the SWCNT electrodes and can be tuned by chemisorption at the metal center, demonstrating that MPc and carbon nanotubes are a promising materials platform for applications in molecular spintronics.
AB - The spin transport properties of a series of 3d transition metal(ii) phthalocyanines (MPc, M = Mn, Fe, Co, Ni, Cu and Zn) sandwiched between two semi-infinite armchair single-walled carbon nanotube electrodes are investigated by using a self-consistent ab initio approach that combines the non-equilibrium Green’s function formalism with spin density functional theory. Our calculations show that among the six molecules only MnPc and FePc can act as nearly perfect spin filters and at the same time have a large transmission around the Fermi level. This is dominated by the highest occupied molecular orbital (HOMO) of the corresponding MPc molecule. In contrast to the other four MPc molecules, whose HOMO is the a1u orbital located over the Pc ring, the HOMO of MnPc and FePc is a doubly degenerate π-type orbital composed of the 3dxz and 3dyz atomic orbitals of the metal center. The spin polarization of MnPc and FePc is independent of the size of the SWCNT electrodes and can be tuned by chemisorption at the metal center, demonstrating that MPc and carbon nanotubes are a promising materials platform for applications in molecular spintronics.
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U2 - 10.1039/c002301a
DO - 10.1039/c002301a
M3 - Article
VL - 12
SP - 10805
EP - 10811
JO - Physical Chemistry Chemical Physics
JF - Physical Chemistry Chemical Physics
SN - 1463-9076
IS - 36
ER -