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Spin transport properties of single metallocene molecules attached to single-walled carbon nanotubes via nickel adatoms
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10.1063/1.3603446
/content/aip/journal/jcp/134/24/10.1063/1.3603446
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/24/10.1063/1.3603446

Figures

Image of FIG. 1.
FIG. 1.

Optimized geometric structure for a Ni adatom adsorbed at the outside atop site of a (4,4) armchair SWCNT: (a) side view and (b) cross section perpendicular to the tube axis.

Image of FIG. 2.
FIG. 2.

Transport properties of a (4,4) armchair SWCNT with an adsorbed Ni adatom: (a) the zero-bias transmission spectrum for both the pristine tube (dashed line) and the tube after the Ni adsorption (solid line), here only the spin-up channel is shown due to the spin-degeneracy; and (b) the projected DOS for the Ni adatom. Panels (c) and (d) report the zero-bias transmission spectrum for the two additional configurations where the Ni atom sits on top of the linking C, respectively, at 1.84 Å (c) and 2.0 Å (d).

Image of FIG. 3.
FIG. 3.

Band structure along the nanotube axis direction for (a) the (4,4) SWCNT adsorbed with one Ni adatom and (b) the bare (4,4) SWCNT. The supercell dimension along the nanotube axis is 6 nanotube unit-cell lengths.

Image of FIG. 4.
FIG. 4.

Electronic and transport properties of a (4,4) armchair SWCNT with a ferrocene molecule adsorbed at its sidewall through a Ni adatom: (a) Optimized geometric structure and (b) the zero-bias transmission spectrum (solid line) for the spin-up or spin-down electrons. The transmission spectrum for the pristine SWCNT (dashed line) is also given for comparison. In (c) we present the DOS associated to the 3d atomic orbitals of the Ni adatom and in (d) that of the 3d atomic orbitals of the Fe center.

Image of FIG. 5.
FIG. 5.

Electronic and transport properties of a (4,4) armchair SWCNT with a cobaltocene molecule adsorbed at its sidewall through a Ni adatom: (a) The spin-resolved zero-bias transmission spectra, the blue dotted line for the spin-up electrons and the red solid line for the spin-down electrons. The transmission spectrum for the pristine SWCNT (dashed line) is also given for comparison. In (b) we present the DOS associated to the 3d atomic orbitals of the Ni adatom and in (c) that of the 3d atomic orbitals of the Co center.

Image of FIG. 6.
FIG. 6.

Electronic and transport properties of a (4,4) armchair SWCNT with a nickelocene molecule adsorbed at its sidewall through a Ni adatom: (a) The spin-resolved zero-bias transmission spectra, the blue dotted line for the spin-up electrons and the red solid line for the spin-down electrons. The transmission spectrum for the pristine SWCNT (dashed line) is also given for comparison. In (b) we present the DOS associated to the 3d atomic orbitals of the Ni adatom and in (c) that of the 3d atomic orbitals of the Ni center.

Image of FIG. 7.
FIG. 7.

Spin transport properties of a (4,4) armchair SWCNT with a cobaltocene molecule adsorbed at its sidewall through a Ni adatom calculated by using the ASIC method with different scaling factors : (a) α = 0.0 (LDA); (b) α = 0.25; and (c) α = 0.5.

Tables

Generic image for table
Table I.

Scattering-state decomposition of the transmission over the nanotube π and π* channels. T α β is the contribution to the transmission coefficient for scattering from the α to the β channel (note that ππ* and π*→π are equivalent). The energies selected correspond those where T deviates significantly from the integer value of a pristine nanotube. The second column in the table is for the optimized structure of Fig. 1, while the remaining ones are for a hypothetical configuration where the Ni adatom is absorbed directly above the linking carbon atom. In this second situation the third column is for a C–Ni distance of 1.84 Å, while the fourth column is for a distance of 2.0 Å.

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/content/aip/journal/jcp/134/24/10.1063/1.3603446
2011-06-28
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Spin transport properties of single metallocene molecules attached to single-walled carbon nanotubes via nickel adatoms
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/24/10.1063/1.3603446
10.1063/1.3603446
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