Adsorption of simple benzene derivatives on carbon nanotubes

Woods, Lilia M.; Bădescu, Ştefan C.; Reinecke, T. L.

doi:10.1103/physrevb.75.155415

Cited by 210 publications

(175 citation statements)

References 47 publications

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“…Adsorption of toluene Chin et al, 2010;Su et al, 2010;Woods et al, 2007; onto CNT has been conducted; these studies, however, included no comparisons with PAC, as proposed in this study. Only one previous study explored adsorption of water vapor onto SWNTs; however, this study did not conduct any pretreatments nor did a comparative study with other forms of MWNTs or PAC, as proposed in this study.…”

Section: Adsorption On To Carbon Nanotubesmentioning

confidence: 99%

Comparative study of carbon nanotubes and granular activated carbon: Physicochemical properties and adsorption capacities

Gangupomu

Sattler

Ramirez

2016

Journal of Hazardous Materials

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Section: Adsorption On To Carbon Nanotubesmentioning

confidence: 99%

Comparative study of carbon nanotubes and granular activated carbon: Physicochemical properties and adsorption capacities

Gangupomu

Sattler

Ramirez

2016

Journal of Hazardous Materials

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“…This result is consistent with previous observations that in vdW systems the LDA provides a reasonable description of dispersive interactions. [52][53][54][55] For the configuration of Fig. 2(a), the LDA binding energy is À0.30 eV and the shortest distance between the non-hydrogen atoms of the monomer and the SWCNT is 3.26 Å .…”

mentioning

confidence: 99%

Non-covalent functionalization of single wall carbon nanotubes and graphene by a conjugated polymer

Jiwuer

Abdurahman

Gülseren

et al. 2014

Applied Physics Letters

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We report first-principles calculations on the binding of poly[(9,9-bis-(6-bromohexylfluorene-2,7-diyl)-co-(benzene-1,4-diyl)] to a (8,0) single wall carbon nanotube (SWCNT) and to graphene. Considering different relative orientations of the subsystems, we find for the generalized gradient approximation a non-binding state, whereas the local density approximation predicts reasonable binding energies. The results coincide after inclusion of van der Waals corrections, which demonstrates a weak interaction between the polymer and SWCNT/graphene, mostly of van der Waals type. Accordingly, the density of states shows essentially no hybridization. The physisorption mechanism explains recent experimental observations and suggests that the conjugated polymer can be used for non-covalent functionalization. © 2014 AIP Publishing LLC

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“…Several groups have obtained the binding energy of various aromatic molecules with the side walls of SWNTs (in vacuum) using ab initio calculations, and found energies of the same order of magnitude as found in our simulations. For example, recent DFT calculations [43] found adsorption energies for benzene derivatives on a (8,0) SWNT in the range of -3.5 to -7 kcal/mol, while earlier calculations of benzene on a (10,0) SWNT found a binding energy of -4.6 kcal/mol [44].…”

Section: Discussionmentioning

confidence: 99%

Final report : LDRD project 79824 carbon nanotube sorting via DNA-directed self-assembly.

Robinson¹,

Leung²,

Rempe³

et al. 2007

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Single-wall carbon nanotubes (SWNTs) have shown great promise in novel applications in molecular electronics, biohazard detection, and composite materials. Commercially synthesized nanotubes exhibit a wide dispersion of geometries and conductivities, and tend to aggregate. Hence the key to using these materials is the ability to solubilize and sort carbon nanotubes according to their geometric/electronic properties. One of the most effective dispersants is single-stranded DNA (ssDNA), but there are many outstanding questions regarding the interaction between nucleic acids and SWNTs. In this work we focus on the interactions of SWNTs with single monomers of nucleic acids, as a first step to answering these outstanding questions.We use atomistic molecular dynamics simulations to calculate the binding energy of six different nucleotide monophosphates (NMPs) to a (6,0) single-wall carbon nanotube in aqueous solution. We find that the binding energies are generally favorable, of the order of a few kcal/mol. The binding energies of the different NMPs were very similar in salt solution, whereas we found a range of binding energies for NMPs in pure water. The binding energies are sensitive to the details of the association of the sodium ions with the phosphate groups and also to the average conformations of the nucleotides.We use electronic structure (Density Functional Theory (DFT) and Moller-Plesset second order perturbation to uncorrelated Hartree Fock theory (MP2)) methods to complement the classical force field study. With judicious choices of DFT exchange correlation functionals, we find that DFT, MP2, and classical force field predictions are in qualitative and even quantitative agreement; all three methods should give reliable and valid predictions. However, in one important case -the interactions between ions and metallic carbon nanotubes -the SWNT polarization-induced affinity for ions, neglected in most classical force field studies, is found to be extremely large (on the order of electron volts) and may have important consequences for various SWNT applications.

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Adsorption of simple benzene derivatives on carbon nanotubes

Cited by 210 publications

References 47 publications

Comparative study of carbon nanotubes and granular activated carbon: Physicochemical properties and adsorption capacities

Comparative study of carbon nanotubes and granular activated carbon: Physicochemical properties and adsorption capacities

Non-covalent functionalization of single wall carbon nanotubes and graphene by a conjugated polymer

Final report : LDRD project 79824 carbon nanotube sorting via DNA-directed self-assembly.

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