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First-principles study for transport properties of armchair carbon nanotubes with a double vacancy under strain
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10.1063/1.2939279
/content/aip/journal/jap/103/11/10.1063/1.2939279
http://aip.metastore.ingenta.com/content/aip/journal/jap/103/11/10.1063/1.2939279

Figures

Image of FIG. 1.
FIG. 1.

The structures of a (5,5) CNT with a DV: (a) without optimization and [(b)–(d)] optimized by VASP program under 0%, 3%, and 6% strains, respectively.

Image of FIG. 2.
FIG. 2.

The charge density difference of the CNT with a DV under (a) strainless, (b) 3% strain, and (c) 6% strain conditions. The darker point represents a more positive value, which means a stronger bonding.

Image of FIG. 3.
FIG. 3.

The transmission functions of the pure CNT and strainless, 3% strained, and 6% strained CNTs with a DV. The Fermi energy is set to zero.

Image of FIG. 4.
FIG. 4.

The total DOS and the LDOS of -orbital (the axis is perpendicular to the plane of DV) of atoms near the DV under (a) strainless, (b) 3% strained, and (c) 6% strained conditions. The first row is the total DOS of the pure CNT under the strain. The second row is the total DOS of the CNT with a DV. The third to the fifth rows are the LDOS of -orbital of atoms C1, C4 [labeled in Fig. 1(a)], and C0 (an atom far away from the DV), respectively. The Fermi energy is set to zero.

Image of FIG. 5.
FIG. 5.

The structure of a lateral DV (a) before and (b) after relaxation. (c) shows the transmission function of the relaxed DV system.

Tables

Generic image for table
Table I.

The distance (in Å) between C1 and C2 atoms and between C1 and C3 atoms for the strainless, 3% strained, and 6% strained systems. The symbols of C1, C2, and C3 are shown in Fig. 1(a).

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/content/aip/journal/jap/103/11/10.1063/1.2939279
2008-06-13
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: First-principles study for transport properties of armchair carbon nanotubes with a double vacancy under strain
http://aip.metastore.ingenta.com/content/aip/journal/jap/103/11/10.1063/1.2939279
10.1063/1.2939279
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