Full text loading...
(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.
(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.
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.
(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.
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.
Article metrics loading...