Spin filter effect of manganese phthalocyanine contacted with single-walled carbon nanotube electrodes

Shen, Xin; Sun, Lili; Benassi, Enrico; Shen, Ziyong; Zhao, Xingyu; Sanvito, Stefano; Hou, Shimin

doi:doi:10.1063/1.3302258

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Fluid epitaxialization effect on velocity dependence of dynamic contact angle in molecular scale

Molecular dynamics simulations were used to investigate the effect of epitaxial ordering of the fluid molecules on the microscopic dynamic contact angle. The simulations were performed in a Couette-flow-like geometry where two immiscible fluids were confined between two parallel walls moving in opposite directions. The extent of ordering was varied by changing the number density of the wall particles. As the ordering becomes more evident, the change in the dynamic contact angle tends to be more...

Two-bath model for activated surface diffusion of interacting adsorbates

The diffusion and low vibrational motions of adsorbates on surfaces can be well described by a purely stochastic model, the so-called interacting single adsorbate model, for low-moderate coverages (θ≲0.12). Within this model, the effects of thermal surface phonons and adsorbate-adsorbate collisions are accounted for by two uncorrelated noise functions, which arise in a natural way from a two-bath model based on a generalization of the one-bath Caldeira–Leggett Hamiltonian. As an illustration, t...

We present a theoretical study of the spin transport through a manganese phthalocyanine (MnPc) molecule sandwiched between two semi-infinite armchair single-walled carbon nanotube (SWCNT) electrodes. Ab initio modeling is performed by combing the nonequilibrium Green’s function formalism with spin density functional theory. Our calculations show that MnPc not only can act as a nearly perfect spin filter, but also has a large transmission around the Fermi level, which is dominated by the highest occupied molecule orbital (HOMO). The HOMO of MnPc is found to be a singly filled doubly degenerate molecular orbital, where the electrodes’ Fermi level can easily pin. The spin filter effect of MnPc is very robust regardless of whether the open ends of the SWCNT electrodes are terminated by hydrogen, fluorine, or carbon dimers, demonstrating its promising applications in future molecular spintronics.

Article Outline

INTRODUCTION
CALCULATION METHOD
RESULTS AND DISCUSSION
CONCLUSION

ERRATUM

Erratum: “Spin filter effect of manganese phthalocyanine contacted with single-walled carbon nanotube electrodes” [J. Chem. Phys. 132, 054703 (2010)]
Xin Shen et al.
J. Chem. Phys. 132, 179901 (2010)JCPSA6000132000017179901000001

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KEYWORDS and PACS

Keywords

ab initio calculations, carbon nanotubes, density functional theory, electrodes, Fermi level, Green's function methods, magnetoelectronics, manganese compounds, molecular electronic states, molecular electronics, nanocontacts, organometallic compounds, spin polarised transport

PACS

73.63.Rt

Nanoscale contacts
81.07.Lk

Nanocontacts
81.07.Nb

Molecular nanostructures
85.75.-d

Magnetoelectronics; spintronics: devices exploiting spin polarized transport or integrated magnetic fields
72.25.Mk

Spin transport through interfaces
73.22.-f

Electronic structure of nanoscale materials and related systems

ARTICLE DATA

Digital Object Identifier

http://dx.doi.org/10.1063/1.3302258

PUBLICATION DATA

ISSN

0021-9606 (print)

1089-7690 (online)

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American Institute of Physics

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