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Interaction between zigzag single-wall carbon nanotubes and polymers: A density-functional study
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10.1063/1.1925272
/content/aip/journal/jcp/122/21/10.1063/1.1925272
http://aip.metastore.ingenta.com/content/aip/journal/jcp/122/21/10.1063/1.1925272

Figures

Image of FIG. 1.
FIG. 1.

Fragment of PPP (on the right) and PBZ (on the left). All distances are in angstroms.

Image of FIG. 2.
FIG. 2.

Top view of the joint system (PPP plus SWCNT). Analog configurations for PBZ (not showed).

Image of FIG. 3.
FIG. 3.

Binding energies vs distance between PPP and CNT wall in endohedral configuration for different tubes. In the inset, we show a zoom of the energy minima fitted by means of a parabolic curve.

Image of FIG. 4.
FIG. 4.

Charge density contours for PPP/CNT (12,0) and PPP/CNT (18,0) with the polymers placed in the center (i.e., at the greatest possible distance from the wall) of the tube. Note how the charge densities of polymer and CNT overlap in the first case.

Image of FIG. 5.
FIG. 5.

Binding energies vs distance between PBZ and CNT wall in endohedral configuration for different tubes. In the inset, we show a zoom of the energy minima fitted by means of a parabolic curve.

Image of FIG. 6.
FIG. 6.

From left to right: band energy diagrams of joint systems in endohedral configuration, isolated CNTs [from top to bottom: (12,0), (16,0), and (18,0)] and PPP.

Image of FIG. 7.
FIG. 7.

From left to right: band energy diagrams of joint systems in endohedral configuration, isolated CNTs [from top to bottom: (12,0), (16,0), and (18,0)] and PBZ.

Image of FIG. 8.
FIG. 8.

Density of states in (a) endohedral and (b) exohedral configurations. From bottom to top: PPP, CNT [(12,0) not shown], joint system (straight line), and the sum of PPP and CNT DOS (circle).

Image of FIG. 9.
FIG. 9.

Density of states of PPP/CNT (18,0) in (a) endohedral and (b) exohedral configurations. The straight line is the DOS of the joint system, the circles are the sum of the DOS of CNT and of PPP. Note the peak at which arises in the joint system. The energy reference (the zero) is the Fermi level.

Image of FIG. 10.
FIG. 10.

Density of states in (a) endohedral and (b) exohedral configurations. From bottom to top: PBZ, CNT [(12,0) not showed], joint system (straight line), and the sum of PBZ and CNT DOS (circle).

Image of FIG. 11.
FIG. 11.

Interface band alignment of (a) , (c) , (d) CNT. In panel (b) we show the ideal band condition for a good photovoltaic device.

Tables

Generic image for table
Table I.

Bond lengths (in angstroms) and bond angles (missing ones follow from symmetry) of PPP and PBZ monomers. Atomic labels are consistent with Fig. 1. Our data, calculated with code, are listed in the second column; in the last columns we report theoretical and experimental (only available for PPP) values for comparison.

Generic image for table
Table II.

Structural properties and energy gaps of different SWNTs. , nanotube diameter; , distance between adjacent carbon atoms; , energy gap; , metal; , semiconductor. and have been calculated using the well-known equations reported in the text by saito (Ref. 1), the other values by means of code.

Generic image for table
Table III.

Binding energies and distances of equilibrium (the minima of binding curves) of joint systems in different configurations (exohedrally and endohedrally). We report, as comparison, the values relative to the polymers-graphene system.

Generic image for table
Table IV.

Charge transfer (in fractions of electron charge) from polymers to nanotubes. A positive value points to a migration of charge toward the tube. As reference values, we have calculated the charge transfer from PPP (0.01 electrons) and PBZ (0.02 electrons) toward the graphene.

Generic image for table
Table V.

Equivalent atoms in PPP and PBZ monomers. Atomic labels are consistent with Fig. 1.

Generic image for table
Table VI.

VBO, CBO, and SBH between polymers and CNTs. See text for details.

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/content/aip/journal/jcp/122/21/10.1063/1.1925272
2005-06-06
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Interaction between zigzag single-wall carbon nanotubes and polymers: A density-functional study
http://aip.metastore.ingenta.com/content/aip/journal/jcp/122/21/10.1063/1.1925272
10.1063/1.1925272
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