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Multiple localized states and magnetic orderings in partially open zigzag carbon nanotube superlattices: An ab initio study
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10.1063/1.3481484
/content/aip/journal/jcp/133/8/10.1063/1.3481484
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/8/10.1063/1.3481484

Figures

Image of FIG. 1.
FIG. 1.

Structures of partially open CNTs, . Yellow and green balls represent carbon atoms on the perfect CNT and the open CNT parts, respectively. The openings are terminated with hydrogen atoms, represented by small white balls. The rectangle marks one supercell of partially open CNTs. This figure shows the structure of NT(15, 0, 6)-ONT(4, 6) representing a partially open (15,0) CNT which has 6 (6) C–C dimer lines in the perfect CNT part (open part) along the tube axis, and the missing rows in the opening is 4.

Image of FIG. 2.
FIG. 2.

(a) The optimized structure of NT(13,0,6)-ONT(4,6) superlattice (side view). (b) From left to right, the band structures of the perfect (13,0) CNT with six times primitive unit cell and NT(13,0,6)-ONT(4,6) superlattice. (c) Side view of the charge density on the top valence band (upper figure) and the bottom conduction band (lower figure) at the X-point of the band structure in (b) (marked with circles). (d) The optimized structure of NT(15,0,6)-ONT(4,6) superlattice (side view). (e) From left to right, the band structures of perfect (15,0) CNT with six times primitive unit cell and NT(15,0,6)-ONT(4,6) superlattice. (f) Side view of the charge density on the second top valence band (upper figure) and the second bottom conduction band (lower figure) at the -point of the band structure in (e) (marked with circles). The Fermi level is set to zero.

Image of FIG. 3.
FIG. 3.

(a) From left to right, the band structures of NT(13,0,6)-ONT(6,6) superlattice for AFM, FM, and NM states, respectively. (b) The total density of states (DOS) of NT(13,0,6)-ONT(6,6) superlattice in the AFM ground state. The PDOS of two zigzag edges at the opening is also plotted as green (for right) and orange (for left) filled area under DOS curve. The spatial spin density distribution of AFM ground state is shown as inset. The Fermi level is set to zero. (c) The spin-up and -down charge densities (side views) of the top valence band at the -point in the AFM state [the lower circle in (a)]. (d) The spin-up and -down charge densities (side views) of the bottom conduction band at the -point in the AFM state [the upper circle in (a)]. In these figures, blue and red colors represent the spin-up and spin-down states, respectively.

Image of FIG. 4.
FIG. 4.

(a) From left to right are the band structures of NT(15,0,6)-ONT(6,6) superlattice for AFM, FM, and NM states, respectively. (b) The total DOS of NT(15,0,6)-ONT(6,6) superlattice in the AFM ground state. The PDOS of two zigzag edges at opening is also plotted as green (for right) and orange (for left) filled area under DOS curve. The spatial spin density distribution of the AFM ground state is shown as inset. The Fermi level is set to zero. (c) The spin-up and -down charge densities (side views) of the top valence band at the X-point in the AFM state [the lower circle in (a)]. (d) The spin-up and -down charge densities (side views) of the bottom conduction band at the X-point in the AFM state [the upper circle in (a)]. In these figures, blue and red colors represent the spin-up and spin-down states, respectively.

Image of FIG. 5.
FIG. 5.

Electronic properties of partially open zigzag CNT superlattices in . (a) The band gap as a function of for the NT(15,0,6)-ONT(4,6) superlattice. (b) From left to right, the band structures of NT(15,0,6)-ONT(4,6) with in the and directions, respectively. (c) The band gap as a function of for NT(15,0,6)-ONT(6,6) superlattice. (d) From left to right, the band structures of NT(15,0,6)-ONT(6,6) with in the and directions, respectively. The inset of (a) and (b) are the corresponding geometric structures. The Fermi level is set to zero.

Tables

Generic image for table
Table I.

The relation between the energy band gap (eV) and the cutting length of partially open (13,0) and (15,0) CNT superlattices for two different cutting widths . As in the case, the energy differences (eV/cell) between AFM ground states and NM states are also shown.

Generic image for table
Table II.

The band gap (eV) and the energy differences [ (eV/cell), between AFM ground states and NM states] of and superlattices with different .

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/content/aip/journal/jcp/133/8/10.1063/1.3481484
2010-08-24
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Multiple localized states and magnetic orderings in partially open zigzag carbon nanotube superlattices: An ab initio study
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/8/10.1063/1.3481484
10.1063/1.3481484
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