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Ab initio study of noncovalent sidewall functionalization of carbon nanotubes
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Image of FIG. 1.
FIG. 1.

(a) Top view of optimized geometry of the lowest energy structure of the pyrene-adsorbed (10,0) CNT. Inset shows the side view. Optimized geometries of (b) benzyl-alcohol, (c) benzyl mercaptan, (d) the thiol-terminated pyrene, and (e) the alcohol-terminated pyrene. In (a) to (e), the medium-sized balls and the smallest balls represent carbon and hydrogen atoms, respectively. The darker (red) medium-sized balls in (b) and (d) and the lighter (greenish yellow) larger balls in (c) and (e) denote oxygen and sulfur atoms, respectively. In the inset of (a), the nearest C-C distance between pyrene and the CNT is indicated with an arrow.

Image of FIG. 2.
FIG. 2.

The change in electron density, , was averaged in the plane and plotted along the axis, where (a) X is pyrene and (b) PM, respectively. Note that the aromatic molecule is parallel to the plane. Insets show the partial density of states for the CNT in each case.

Image of FIG. 3.
FIG. 3.

The equilibrium adsorption geometry of (a) benzene and (b) BM onto coronene. The colors of atomic symbols follows the same rule as in Fig. 1. The adsorption energy of (c) benzene and (d) BM onto coronene. For the computations with the M06 series we used the basis set, and the basis set superposition errors were treated with the counterpoise correction.


Generic image for table
Table I.

Binding energy of aromatic molecules and diamondoids onto the surface of carbon nanotubes, calculated with the DFT with the LDA approximation.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Ab initio study of noncovalent sidewall functionalization of carbon nanotubes