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Solvent-based preferential deposition of functionalized carbon nanotubes on substrates
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10.1063/1.4818413
/content/aip/journal/jap/114/7/10.1063/1.4818413
http://aip.metastore.ingenta.com/content/aip/journal/jap/114/7/10.1063/1.4818413

Figures

Image of FIG. 1.
FIG. 1.

(a) Representative diagram of the system and molecular structures of (b) PCNT (6,6), (c) CNT functionalized with –COOH groups, (d) acetone, and (e) toluene are shown. Cyan: C atoms; white: H atoms; red: O atoms; and yellow: Si atoms.

Image of FIG. 2.
FIG. 2.

Snapshots from MD simulations, with periodic images along y-axis, of (a) PCNTs in presence of uncharged substrates and FCNTs in presence of (b) uncharged and (c) charged substrates in acetone are shown.

Image of FIG. 3.
FIG. 3.

Snapshots from MD simulations, with periodic images along y-axis, of (a) PCNTs in presence of uncharged substrates, and FCNTs in presence of (b) uncharged and (c) charged substrates in toluene are shown.

Image of FIG. 4.
FIG. 4.

Time-averaged distribution of angles between the axes of CNTs in (a) acetone and (b) toluene is shown. Along the ordinate, represents the percentage of all possible pair-wise configurations of CNTs with respect to each other.

Image of FIG. 5.
FIG. 5.

Distribution of the angle between the axis of CNTs and the substrates in (a) acetone and (b) toluene is presented. Along the ordinate, represents the percentage of all possible configurations of CNTs with respect to the substrates. Measured angles 0° and 90° indicate CNTs that are perpendicular and parallel to the substrates, respectively.

Image of FIG. 6.
FIG. 6.

Time-averaged charge distributions of each species of functional groups of CNTs in presence of charged substrates in (a) acetone and (b) toluene are shown. The net charge distributions of FCNTs in (c) acetone and (d) toluene are also presented.

Image of FIG. 7.
FIG. 7.

Time-averaged density distribution of (a) pure and functionalized CNTs in acetone and (b) pure and functionalized CNTs in toluene, and that of (c) solvents in presence of charged substrates are shown. The vertical lines shown in the plots indicate the position of silicon substrates.

Image of FIG. 8.
FIG. 8.

Representative MD snapshots of association of (a) acetone and (b) toluene molecules around a FCNT near charged substrates are shown. Cyan: C atoms; white: H atoms; red: O atoms; and yellow: Si atoms.

Image of FIG. 9.
FIG. 9.

The RDFs of CNTs with respect to their COM in various systems are shown. ACN: acetone; and TOL: toluene.

Image of FIG. 10.
FIG. 10.

(a) The RDFs of oxygen atom of acetone and aromatic carbon atoms of toluene with respect to hydrogen atom of FCNTs in presence of charged substrates are shown. ACN: acetone; and TOL: toluene. (b) Representative MD snapshot is presented to illustrate the association of oxygen atom of acetone molecules with the hydrogen atom of functional group of CNT.

Tables

Generic image for table
Table I.

The predominant orientation of CNTs with each other and with the substrates in various systems is indicated.

Generic image for table
Table II.

Coordination numbers for CNTs calculated from RDFs between COM of CNTs with respect to each other.

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/content/aip/journal/jap/114/7/10.1063/1.4818413
2013-08-15
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Solvent-based preferential deposition of functionalized carbon nanotubes on substrates
http://aip.metastore.ingenta.com/content/aip/journal/jap/114/7/10.1063/1.4818413
10.1063/1.4818413
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