Comment on “Noncovalent functionalization of carbon nanotubes by aromatic organic molecules” [Appl. Phys. Lett. <b>82</b>, 3746 (2003)]

Giannozzi, Paolo

doi:10.1063/1.1751626

Cited by 18 publications

(11 citation statements)

References 6 publications

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“…Likewise, 2,3-dichloro-5,6-dicyano- p -benzoquinone (DDQ) is a p-type doping agent. These behaviors have been confirmed both by experiments and by first-principle density functional theory (DFT) calculations. − …”

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confidence: 76%

Carbon Nanotube Doping Mechanism in a Salt Solution and Hygroscopic Effect: Density Functional Theory

et al. 2010

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The mechanism of doping carbon nanotubes (CNTs) with a salt solution was investigated using the density functional theory. We propose that the anion-CNT complex is a key component in doping CNTs. Although the cations play an important role in ionizing CNTs as an intermediate precursor, the ionized CNTs are neutralized further by forming a stable anion-CNT complex as a final reactant. The anion-CNT bond has a strong ionic bonding character and clearly shows p-type behavior by shifting the Fermi level toward the valence band. The midgap state is introduced by the strong binding of carbon and anion atoms. These localized charged anion sites are highly hygroscopic and induce the adsorption of water molecules. This behavior provides a new possibility for using anion-functionalized CNTs as humidity sensors.

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confidence: 76%

Carbon Nanotube Doping Mechanism in a Salt Solution and Hygroscopic Effect: Density Functional Theory

et al. 2010

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“…27 and 33-35͔ among which the more critical analysis in Ref. 34 showed that thestacking proceeds with negligible charge transfer and hybridization. As we show in the next section for the present aromatics, our electronic structure results are in agreement with the view in Ref 34.…”

Section: A Adsorption Configurationsmentioning

confidence: 99%

Adsorption of simple benzene derivatives on carbon nanotubes

2007

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The adsorption of simple benzene derivatives composed of a benzene ring with NO 2 , CH 3 , or NH 2 functional groups on a semiconducting single-wall carbon nanotube is studied using the density-functional theory within the local-density approximation. The effects of molecular relaxation in the adsorption process are obtained, as well as the adsorption energies and equilibrium distances for several molecular locations and orientations on the surface. We find that all of these benzene derivatives are physisorbed mainly through the interaction of the orbitals of the benzene ring and those of the carbon nanotube. These aromatics do not change significantly the carbon nanotube's electronic structure, and therefore only small changes in the nanotube's properties are expected. This suggests that these benzene derivatives are suitable for noncovalent nanotube functionalization and molecule immobilization on nanotube surfaces.

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“…In fact, such a mixed-state character does not imply any hybridization between the orbitals from substrate and molecule, as it is in the case of a chemisorption process. 28,30 Moreover, for the energy bands below HOMO, such as HOMO-1 band shown in Figure 5c, the corresponding states are localized at BN sheet only, but their spatial distribution are changed. Such a charge redistribution could lead to change in the dispersion of the corresponding energy bands (energy bands below VBM, Figure 5b).…”

Section: Adsorption Of the Perylene Derivative Molecules On Bn Tubesmentioning

confidence: 99%

Noncovalent Functionalization of BN Nanotubes with Perylene Derivative Molecules: An ab Initio Study

2010

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The noncovalent functionalization of boron nitride nanotubes (BNNTs) with perylene-derived molecules has been reported experimentally [Wang et al. J. Am. Chem. Soc. 2008, 130, 8144]. Here we study the structural and electronic properties for the perylene-derivative functionalized BNNTs using first-principles calculations. Our calculations highlight the electronic structure modifications of BNNT through the noncovalent functionalization and demonstrate that van der Waals interactions between the adsorbed perylene derivatives and host BN layers facilitate the functionalization. We also provide an explanation for the red-shift of optical adsorption bands observed in experiment and discuss improvements in theoretical calculations of noncovalently functionalized BNNTs.

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Comment on “Noncovalent functionalization of carbon nanotubes by aromatic organic molecules” [Appl. Phys. Lett. 82, 3746 (2003)]

Cited by 18 publications

References 6 publications

Carbon Nanotube Doping Mechanism in a Salt Solution and Hygroscopic Effect: Density Functional Theory

Carbon Nanotube Doping Mechanism in a Salt Solution and Hygroscopic Effect: Density Functional Theory

Adsorption of simple benzene derivatives on carbon nanotubes

Noncovalent Functionalization of BN Nanotubes with Perylene Derivative Molecules: An ab Initio Study

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