Carbon nanotubes functionalized with Zinc(II) phthalocyanines: Effect of the expanded aromatic system and aromatic substituents on the binding energy

The effects of functional groups and degree of functionalization on the young modulus of carbon nanotubes (CNTs) are investigated through molecular dynamics and molecular mechanics simulations. It is found that young’s modulus depends greatly on the functional groups and degree of functionalization. The results show that the fluorine (-F) can replace the hydrogen, and young modulus of sing-walled CNTs (SWNT) modified by -F functional group can inherit the mechanical properties of intrinsic SWNT. The binding energy between functional groups and SWNT, and electrostatic energy among the functional groups are mainly responsible for these findings. These characteristics rival those of SWNT modified by hydrogen allow one to consider SWNT modified by -F functional group for a range of technologies, in particular require better inertness and stability than unachievable for the compound.

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Binding energy and mechanical stability of two parallel and crossing carbon nanotubes

Proceedings of The Royal Society A Mathematical Physical and Engineering Sciences ◽

10.1098/rspa.2015.0229 ◽

2015 ◽

Vol 471 (2180) ◽

pp. 20150229 ◽

Cited By ~ 10

Author(s):

Junhua Zhao ◽

Yue Jia ◽

Ning Wei ◽

Timon Rabczuk

Keyword(s):

Carbon Nanotubes ◽

Binding Energy ◽

Mechanical Stability ◽

Critical Length ◽

High Accuracy ◽

Molecular Dynamics Calculations ◽

Continuum Modelling ◽

Multi Walled Carbon Nanotubes ◽

Walled Carbon Nanotubes ◽

The Continuum

The binding energy between two parallel (and two crossing) single-walled (and multi-walled) carbon nanotubes (CNTs) is obtained by continuum modelling of the van der Waals interaction between them. The dependence of the binding energy on their diameters, number of walls and crossing angles is systematically analysed. The critical length for the mechanical stability and adhesion of the CNTs is determined by the function of E i I i , h and γ , where E i I i , h and γ are the CNTs bending stiffness, distance and binding energy between them, respectively. Checking against full atom molecular dynamics calculations show that the continuum solution has high accuracy. The established analytical solutions should be of great help for designing nanoelectromechanical devices.

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Large cryogenic storage of hydrogen in carbon nanotubes at low pressures

Journal of Materials Research ◽

10.1557/jmr.2002.0326 ◽

2002 ◽

Vol 17 (9) ◽

pp. 2209-2216 ◽

Cited By ~ 51

Author(s):

B. B. Pradhan ◽

A. A. Harutyunyan ◽

D. Stojkovic ◽

J. J. Grossman ◽

P. Zhang ◽

...

Keyword(s):

Carbon Nanotubes ◽

Binding Energy ◽

Tube Wall ◽

Zero Point ◽

Isosteric Heat ◽

Low Pressure ◽

Strong Adsorption ◽

Point Motion ◽

Walled Carbon Nanotubes ◽

Low Pressures

We report up to 6 wt% storage of H2 at 2 atm and T = 77 K in processed bundles of single-walled carbon nanotubes. The hydrogen storage isotherms are completely reversible; D2 isotherms confirmed this anomalous low-pressure adsorption and also revealed the effects of quantum mechanical zero point motion. We propose that our postsynthesis treatment of the sample improves access for hydrogen to the central pores within individual nanotubes and may also create a roughened tube surface with an increased binding energy for hydrogen. Such an enhancement may be needed to understand the strong adsorption at low pressure. We obtained an experimental isosteric heat qst = 125 ± 5 meV. Calculations are also presented that indicate disorder in the tube wall enhances the binding energy of H2.

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Binding energy of radial deformed single walled carbon nanotubes

Nanostructured Thin Films XI ◽

10.1117/12.2319700 ◽

2018 ◽

Author(s):

Yanting Shen ◽

Dominic Zerulla

Keyword(s):

Carbon Nanotubes ◽

Binding Energy ◽

Single Walled Carbon Nanotubes ◽

Single Walled Carbon ◽

Walled Carbon Nanotubes

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Antimony Selenide Crystals Encapsulated within Single Walled Carbon Nanotubes-A DFT Study

E-Journal of Chemistry ◽

10.1155/2009/837807 ◽

2009 ◽

Vol 6 (s1) ◽

pp. S147-S152 ◽

Cited By ~ 5

Author(s):

Navaratnarajah Kuganathan

Keyword(s):

Carbon Nanotubes ◽

Binding Energy ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Single Walled Carbon Nanotubes ◽

Binding Energies ◽

Single Walled Carbon ◽

Transmission Electron ◽

Antimony Selenide ◽

Walled Carbon Nanotubes

The structure and binding energies of antimony selenide crystals encapsulated within single-walled carbon nanotubes are studied using density functional theory. Calculations were performed on the simulated Sb2Se3structure encapsulated within single walled nanotube to investigate the perturbations on the Sb2Se3crystal and tube structure and electronic structure and to estimate the binding energy. The calculated structures are in good agreement with the experimental high resolution transmission electron microscopy images of the Sb2Se3@SWNT. The calculated binding energy shows that larger diameter tube could accommodate the Sb2Se3crystals exothermically. Minimal charge transfer is observed between nanotube and the Sb2Se3crystals.

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Binding Energy of Oxygen and Methane Adsorbed on Bundles of Open-ended Single-wall Carbon Nanotubes

New Physics Sae Mulli ◽

10.3938/npsm.63.88 ◽

2013 ◽

Vol 63 (1) ◽

pp. 88-92

Author(s):

Ju-Yeon SEO ◽

Dae-Hwang YOO ◽

Gi-Hong RUE ◽

Jin-Sung KWACK ◽

Yoon-Hwae HWANG* ◽

...

Keyword(s):

Carbon Nanotubes ◽

Binding Energy ◽

Single Wall Carbon Nanotubes ◽

Single Wall Carbon

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Thermoelectric Study of Hydrogen Storage in Carbon Nanotubes

MRS Proceedings ◽

10.1557/proc-706-z10.4.1 ◽

2001 ◽

Vol 706 ◽

Author(s):

G. U. Sumanasekera ◽

C. K. W. Adu ◽

B. K. Pradhan ◽

G. Chen ◽

H. E. Romero ◽

...

Keyword(s):

Carbon Nanotubes ◽

Binding Energy ◽

Thermoelectric Power ◽

Single Walled Carbon Nanotubes ◽

Thermoelectric Transport ◽

Linear Behavior ◽

Thermoelectric Transport Properties ◽

Process Studies ◽

Walled Carbon Nanotubes

AbstractIn situ resistivity and thermoelectric power (S) have been used to study the nature of the adsorption of hydrogen in bundles of single-walled carbon nanotubes for H2 pressure P <1 atm and temperatures 77 K<T<500 K. Isothermal plots of S vs. Δρ/ρ0 are found to exhibit linear behavior as a function of gas coverage, consistent with a physisorption process. Studies of S, ρ at T = 500 K as a function of pressure exhibit a plateau at a pressure P~40 Torr, the same pressure where the H % measurements suggest the highest binding energy sites are being saturated. The effects of H2 exposure at 500 K on the thermoelectric transport properties are fully reversible.

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