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Effects of the covalent linker groups on the spin transport properties of single nickelocene molecules attached to single-walled carbon nanotubes
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10.1063/1.4721628
/content/aip/journal/jcp/136/19/10.1063/1.4721628
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/19/10.1063/1.4721628
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Transmission coefficient as a function of energy for a (4,4) SWCNT functionalized with different linking groups: (a) aziridine ring, (b) pyrrolidine ring, and (c) amide. In the insets we report the geometry of the bonding structures investigated. For both aziridine and pyrrolidine we have considered two different bonding geometries, type-O (right) and type-S (left), depending on whether the reacted C sites are either perpendicular or slanted to the tube axis. For amide we have only considered the atop bonding site. In all the figures we also report the transmission coefficient for the pristine SWCNT (black dashed line).

Image of FIG. 2.
FIG. 2.

(a) The optimized geometry structure of one nickelocene molecule attached to the (4,4) SWCNT sidewall through the aziridine ring in the type-O configuration; left panel: side view and right panel: along the nanotube axis. (b) The spin-resolved zero-bias transmission spectra, the blue dot line for the spin-up electrons, and the red solid line for the spin-down electrons. The transmission spectrum for the pristine SWCNT (dash line) is also given for comparison; (c) the DOS of the N atom; (d) the DOS of the Ni center.

Image of FIG. 3.
FIG. 3.

(a) The optimized geometry structure of one nickelocene molecule attached to the (4,4) SWCNT sidewall through the –CH2N-group; left panel: side view and right panel: along the nanotube axis. (b) The spin-resolved zero-bias transmission spectra, the blue dot line for the spin-up electrons and the red solid line for the spin-down electrons. The transmission spectrum for the pristine SWCNT (dash line) is also given for comparison; (c) the DOS of the Ni center.

Image of FIG. 4.
FIG. 4.

(a) The optimized geometry structure of one nickelocene molecule attached to the (4,4) SWCNT sidewall through the pyrrolidine ring in the type-S configuration. (b) The spin-resolved zero-bias transmission spectra, the blue dot line for the spin-up electrons and the red solid line for the spin-down electrons. The transmission spectrum for the pristine SWCNT (dash line) is also given for comparison; (c) the DOS of the Ni center.

Image of FIG. 5.
FIG. 5.

(a) The optimized geometry structure of one nickelocene molecule attached to the (4,4) SWCNT sidewall through the amide group. (b) The spin-resolved zero-bias transmission spectra, the blue dot line for the spin-up electrons and the red solid line for the spin-down electrons. The transmission spectrum for the pristine SWCNT (dash line) is also given for comparison; (c) the DOS of the Ni center.

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/content/aip/journal/jcp/136/19/10.1063/1.4721628
2012-05-18
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Effects of the covalent linker groups on the spin transport properties of single nickelocene molecules attached to single-walled carbon nanotubes
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/19/10.1063/1.4721628
10.1063/1.4721628
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