Noncovalent functionalization of carbon nanotubes by aromatic organic molecules

  title={Noncovalent functionalization of carbon nanotubes by aromatic organic molecules},
  author={Jijun Zhao and Jianping Lu and Jie Han and Chih-Kai Yang},
  journal={Applied Physics Letters},
The interaction between carbon nanotubes and organic molecules including benzene (C6H6), cyclohexane (C6H12), and 2,3-dichloro-5,6-dicyano-1,4-benzoquinone (DDQ: C8N2O2Cl2) have been studied using first principles calculations. The equilibrium tube-molecule distance, adsorption energy, and charge transfer are obtained. The hybridization between the DDQ molecular level and nanotube valence bands transforms the semiconducting tube into a metallic one. Coupling of π electrons between tubes and… Expand
Covalent and noncovalent functionalization of pristine and defective graphene by cyclohexane and dehydrogenated derivatives
Abstract The interaction of cyclohexane (C6H12), cyclohexyl (C6H 11 * ) and cyclohexene (C6H10) with both pristine and defective graphene (single vacancy and a carbon adatom), is systematicallyExpand
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The functionalization of single-wall carbon nanotubes (SWCNTs) by attaching various molecules or molecular groups to the exterior walls or tips has attracted much attention, because it offers aExpand
Endohedral and exohedral complexes of substituted benzenes with carbon nanotubes and graphene.
Non-covalent complexes of cyclohexane and a series of substituted benzenes with short carbon nanotube (CNT) models and the impact of substituents on the interaction of benzene with CNTs find that electrostatic interactions do not control substituent effects. Expand
Adsorption of Adenine and Thymine and Their Radicals on Single-Wall Carbon Nanotubes
The adsorption of adenine, thymine, and their radicals on the surfaces of metallic and semiconducting single-wall carbon nanotubes are studied by local density approximation within density functionalExpand
Adsorption of polyaromatic hydrocarbons on single wall carbon nanotubes of different functionalities and diameters.
The adsorption mechanisms on carboxylic sites and on the bold, non-functionalized large-diameter nanotubes are suggested and supported by detailed characterization of the SWCNTs applied. Expand
Function of Conjugated π-Electronic Carbon Walled Nanospaces Tuned by Molecular Tiling
The single wall nanocarbons and double wall carbon nanotubes (DWCNTs) of highly developed π-conjugated systems have deep interaction potential wells for molecules due to the dense hexagonal carbonExpand
Gas adsorption effects on the electrical conductivity of semiconducting carbon nanotubes
We study the effect of diatomic (X2) and triatomic (XY2) gas molecule adsorption on the electrical conductivity of (8,0), (10,0) and (14,0) semiconducting zigzag single-walled carbon nanotubes. WeExpand
A new method for the preparation of stable carbon nanotube organogels
Single-walled carbon nanotubes (SWNTs) functionalized by ferrocene-grafted poly(p-phenyleneethynylene)s can gelate common organic solvents such as chloroform to form a freestanding carbon nanotubeExpand
Synthesis, characterization, and electrochemical properties of imidazole derivatives functionalized single‐walled carbon nanotubes
The imidazole derivatives functionalized single-walled carbon nanotubes (SWNTs) were synthesized by a diazonium-based reaction. We have designed and synthesized two imidazole derivatives to modifyExpand
A Theoretical ab Initio Study on Functionalized Single‐walled Carbon Nanotubes as a Molecular Absorbent
We present our ab Initio the calculations on carbon nanotubes functionalized with OH substitution at the two ends of single‐walled carbon nanotubes. The purpose of this report is to investigate theExpand


Gas molecule adsorption in carbon nanotubes and nanotube bundles
We studied various gas molecules (NO2, O2, NH3, N2, CO2, CH4, H2O, H2, Ar) on single-walled carbon nanotubes (SWNTs) and bundles using first principles methods. The equilibrium position, adsorptionExpand
Functionalization of single-walled carbon nanotubes.
  • A. Hirsch
  • Materials Science, Medicine
  • Angewandte Chemie
  • 2002
Through chemical functionalization of single-walled carbon nanotubes, the prerequisites for possible applications of such nanostructures are established and the current state of the literature is presented in this Minireview. Expand
Chemical control of nanotube electronics
The possibility of modifying the electronic properties of nanotubes using gas molecule adsorption is investigated using the first-principles total energy density functional calculations. DetailedExpand
Noncovalent engineering of carbon nanotube surfaces by rigid, functional conjugated polymers.
This work reports a new nonwrapping approach to noncovalent engineering of carbon nanotube surfaces by short, rigid functional conjugated polymers, poly(aryleneethynylene)s, which represents the first example of solubilization ofcarbon nanotubes via pi-stacking without polymer wrapping. Expand
Adsorption of NH3 and NO2 molecules on carbon nanotubes
Adsorption of NH3 and NO2 molecules on semiconducting single-walled carbon nanotubes is investigated using density functional theory. Both NH3 and NO2 molecules are found to bind to carbon nanotubesExpand
Electronic properties of oxidized carbon nanotubes
  • Jhi, Louie, Cohen
  • Materials Science, Medicine
  • Physical review letters
  • 2000
The effect of oxygenation on the electronic properties of semiconducting carbon nanotubes is studied from first principles and weak hybridization between carbon and oxygen is predicted for the valence-band edge states. Expand
Giant thermopower effects from molecular physisorption on carbon nanotubes.
Results are presented of in situ studies of the thermoelectric power and four-probe resistance of single-walled carbon nanotube films during the adsorption of cyclic hydrocarbons C(6)H(2n) (n=3-6).Expand
Reversible water-solubilization of single-walled carbon nanotubes by polymer wrapping
Abstract Single-walled carbon nanotubes (SWNTs) have been solubilized in water by non-covalently associating them with linear polymers, most successfully with polyvinyl pyrrolidone (PVP) andExpand
Interaction of O2 with a (9,0) carbon nanotube
Abstract The physisorption and chemisorption of O 2 on the inner and outer walls of a (9,0) carbon nanotube have been studied using the ONIOM method and the MP2 correlation treatment which includesExpand
Physisorption of molecular oxygen on single-wall carbon nanotube bundles and graphite
We present a study on the kinetics of oxygen adsorption and desorption from single-wall carbon nanotube (SWNT) and highly oriented pyrolytic graphite (HOPG) samples. Thermal-desorption spectra forExpand