<i>Ab initio</i>study of OH-functionalized single-wall carbon nanotubes

Pan, Hui; Feng, Yuanping; Lin, Jiunn Yuan

doi:10.1103/physrevb.70.245425

Cited by 61 publications

(58 citation statements)

References 32 publications

(27 reference statements)

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“…This modeling method was rejected since the choice of capping/functional group has previously been shown to influence the molecular and electronic structures of SWNTs quite considerably. 83 Also, there exists the possibility of interactions between the capping/functional group and the KI crystal and the influence of these end effects on the energetic and structural data would be difficult to quantify and would undoubtedly depend on the chosen method for terminating the SWNT.…”

Section: A Ki@swnt: the Modelmentioning

confidence: 99%

Theoretical study of the molecular and electronic structure of one-dimensional crystals of potassium iodide and composites formed upon intercalation in single-walled carbon nanotubes

Green¹,

Reich

2006

Phys. Rev. B

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We report first principles density functional pseudopotential calculations on the molecular and electronic structures of one-dimensional crystals of KI and composites formed upon the intercalation of these ionic crystals within single wall carbon nanotubes ͑SWNT͒. For a series of K 24 I 24 @SWNT composites the influence of the diameter and chirality of the SWNT on the structures of the 2 ϫ 2 KI crystals is discussed. The calculated I-I interplanar spacings along and across the KI crystal in the KI@͑10,10͒ composite ͑3.40 Å and 3.66 Å, respectively͒ were in good agreement with the experimental lattice measurements reported by Sloan et al. ͓3.46͑0.03͒ Å and 3.98͑0.31͒ Å͔ for 2 ϫ 2 KI encapsulated within a SWNT of similar diameter ͓Chem. Phys. Lett. 329, 61 ͑2000͔͒. The energy of intercalating K 24 I 24 within a SWNT was calculated and a Mulliken population analysis was performed for each of the four composites considered here. These Mulliken analyses indicate that a small amount of charge transfer occurs from the SWNT to the KI crystal and that the extent of this charge transfer is dependent on the diameter of the confining nanotube. The intercalation energies exhibit a similar dependency on the diameter of the confining nanotube, with insertion of the 2 ϫ 2 crystal of KI becoming increasingly exothermic upon reduction of the nanotube diameter from ϳ1.36 nm to ϳ 1.10 nm.

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Section: A Ki@swnt: the Modelmentioning

confidence: 99%

Theoretical study of the molecular and electronic structure of one-dimensional crystals of potassium iodide and composites formed upon intercalation in single-walled carbon nanotubes

Green¹,

Reich

2006

Phys. Rev. B

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“…This is because of the interaction between the oxygen and carbon atom. OH group can form an acceptor level and enhance the conductivity of the CNT [21]. The concentration of the OH group in the solution can be calculated by the pH value.…”

Section: Ph Measurement Using the Cnt-based Sensorsmentioning

confidence: 99%

Fabrication of carbon nanotube-based pH sensor for paper-based microfluidics

Lei

Lee

Yang

2012

Microelectronic Engineering

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“…Therefore, to solve this problems, a series of functionalization schemes has been recently proposed (36)(37)(38)(39). In particular, experimental work has shown that some metal nano particles-decorated CNTs display high sensitivity and fast response to gaseous molecules at room temperature (40)(41)(42)(43)(44)(45)(46)(47). For example, CNTs decorated with some transition metal such as Pd, Pt and Rh nanoparticle could be used for detection of H 2 (42)(43)(44)(45), CH 4 (44,46) and CO (44).…”

Section: Introductionmentioning

confidence: 99%

Coadsorption of CO and O on H-Capped (6, 0) Single-Walled Carbon Nanotube: A Density Functional Study

Baei

Sayyad-Alangi

Samari

2012

Fullerenes, Nanotubes and Carbon Nanostructures

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The adsorption of oxygen atom, as well as the coadsorption of CO + O on (6, 0) carbon nanotube surface, was studied by using the density functional theory (DFT) method. Zigzag (6, 0) CNT was used to simulate the surface. The oxygen atom adsorbed on the site I of the CNT was the most favorable state. The coadsorption of O at the site I tended to block adsorption of CO at the different sites. Calculation indicated that CO may be absorbed on the O-CNT with the perpendicular adsorption configuration to the surface via C atom. The adsorption in the most favorable site occurred with the binding energy of −37.791 kcal·mol −1 . In this state, the calculated C-O stretch frequencies was read-shifted comparable with the calculated gas phase value, and the C-O distance was increased because of further electron transfers from O-CNT to anti-bonding orbital of CO. Too the reaction of CO + O → CO 2 on the (6, 0) CNT is predicted to be endothermic, and formed CO 2 species is not able to stably absorb on the surface.

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Ab initiostudy of OH-functionalized single-wall carbon nanotubes

Cited by 61 publications

References 32 publications

Theoretical study of the molecular and electronic structure of one-dimensional crystals of potassium iodide and composites formed upon intercalation in single-walled carbon nanotubes

Theoretical study of the molecular and electronic structure of one-dimensional crystals of potassium iodide and composites formed upon intercalation in single-walled carbon nanotubes

Fabrication of carbon nanotube-based pH sensor for paper-based microfluidics

Coadsorption of CO and O on H-Capped (6, 0) Single-Walled Carbon Nanotube: A Density Functional Study

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