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First-principles study of hydrogenated carbon nanotubes: A promising route for bilayer graphene nanoribbons
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10.1063/1.4737427
/content/aip/journal/apl/101/3/10.1063/1.4737427
http://aip.metastore.ingenta.com/content/aip/journal/apl/101/3/10.1063/1.4737427

Figures

Image of FIG. 1.
FIG. 1.

(a) Controlled hydrogenation can be achieved by applying a uniaxial compression transverse to the axis. Optimized geometry of H-(7,7)CNT, as an illustration. (b) Hydrogen atom chains terminate the π-states, creating the zigzag edges. In (a) and (b), gray and green balls represent carbon and hydrogen atoms, respectively. (c) Schematics of stacking types of bilayer ZGNRs.

Image of FIG. 2.
FIG. 2.

(a) Band structures of H-(7,7)CNT and 7-ZGNR in antiferromagnetic ground states. The Fermi level is set at zero. (b) and (c) Spin density of H-(7,7)CNT [7-ZGNR] with the isosurface of 0.05 e/Å3. In (b) and (c), gray and green balls represent carbon and hydrogen atoms, respectively. The close relationship between H-(7,7)CNT and 7-ZGNR are corroborated by their similar features of the localized polarized electron spins decaying with the distance from the edge.

Image of FIG. 3.
FIG. 3.

Current-voltage characteristic of the H-(n, n)CNT with n from 6 to 9. The inset shows the schematic model of CNTs/H-CNTs/CNTs junction for transport calculations.

Image of FIG. 4.
FIG. 4.

(a) and (b) Band structure around the Fermi level (set at zero, dashed line) and (c) and (d) isosurface plot of the wave functions of π and subbands for H-(6,6)CNT [H-(7,7)CNT]. Dark gray (red) and light gray (blue) indicate the opposite signs of the wave function.

Tables

Generic image for table
Table I.

Energetics of H-(n, n)CNT in FM, AF, and NM states. AF-FM, FM-AF, and AF-AF denote different magnetic configurations. All the energies are in meV relative to the ground state as zero. is the total energy difference between the FM and AF-FM configurations, reflecting the inter-edge exchange coupling. Width (W) represents the distance between the edge carbon chains.

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/content/aip/journal/apl/101/3/10.1063/1.4737427
2012-07-17
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: First-principles study of hydrogenated carbon nanotubes: A promising route for bilayer graphene nanoribbons
http://aip.metastore.ingenta.com/content/aip/journal/apl/101/3/10.1063/1.4737427
10.1063/1.4737427
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