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