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

2009 ◽  
Vol 6 (s1) ◽  
pp. S147-S152 ◽  
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.

Single-walled carbon nanotubes functionalized by a series of dichlorocarbenes: DFT study

2016 ◽  
Vol 30 (08) ◽  
pp. 1650118 ◽  
Author(s):  
Igor K. Petrushenko ◽  
Konstantin B. Petrushenko
Keyword(s):  
Carbon Nanotubes ◽  
Young’S Modulus ◽  
Elastic Properties ◽  
Density Functional ◽  
Young's Modulus ◽  
Strong Dependence ◽  
Single Walled Carbon Nanotubes ◽  
Binding Energies ◽  
Single Walled Carbon ◽  
Walled Carbon Nanotubes

The structural and elastic properties of neutral and ionized dichlorocarbene (CCl2) functionalized single-walled carbon nanotubes (SWCNTs) were studied using density functional theory (DFT). The Young’s modulus of ionized pristine SWCNTs is found to decrease in comparison to that of neutral models. The interesting effect of increase in Young’s modulus values of ionized functionalized SWCNTs is observed. We ascribe this feature to the concurrent processes of the bond elongation on ionization and the local deformation on cycloaddition. The strong dependence of the elasticity modulus on the number of addends is also observed. However, the CCl2-attached SWCNTs in their neutral and ionized forms remain strong enough to be suitable for the reinforcement of composites. In contrast to the elastic properties, the binding energies do not change significantly, irrespective of CCl2 coverage.

scholarly journals Polyaniline: Doping and Functionalization with Single Walled Carbon Nanotubes for Photovoltaic and Photocatalytic Application

Polymers ◽  
2021 ◽  
Vol 13 (16) ◽  
pp. 2595
Author(s):  
Mariem Saoudi ◽  
Boubaker Zaidi ◽  
Abdullah A. Alotaibi ◽  
M.G. Althobaiti ◽  
Eid M. Alosime ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Density Functional ◽  
Solar Spectrum ◽  
Density Functional Theory Calculations ◽  
Single Walled Carbon Nanotubes ◽  
Localized States ◽  
Scanning Calorimetry ◽  
Characterization Methods ◽  
Single Walled Carbon ◽  
Walled Carbon Nanotubes

Polyaniline (PANI) was chemically doped and functionalized with single walled carbon nanotubes (SWCNTs). Various characterization methods were employed to study the structure and optical properties of PANI/SWCNTs nanocomposite, such as Fourier transform infrared (FTIR), differential scanning calorimetry (DSC), scanning electron microscopy (SEM), optical absorption, and stationary photoluminescence. Additionally, a theoretical study using density functional theory calculations was also carried out. It has been demonstrated that the doping process may reduce the band gap without affecting the molecular structure, leading to a better compatibility with the solar spectrum. Moreover, the functionalization process with SWCNTs was able to significantly improve the properties of the resulting nanocomposite. The final interpenetrating network of PANI/SWCNTs exhibited an optical gap of nearly 2.28 eV, from which localized states induced by the charge transfer were created at nearly 1.70 eV. In addition, the resulting donor–acceptor network leads to a separation of electron holes pairs rather than their recombination, which can be used as an active layer in photovoltaic applications and a photocatalyst for advanced oxidation processes.

Metal Coated Functionalized Single-Walled Carbon Nanotubes for Composites Application

2007 ◽  
Vol 561-565 ◽  
pp. 655-658 ◽  
Author(s):  
Qiang Zeng ◽  
Jennifer Luna ◽  
Y. Bayazitoglu ◽  
Kenneth Wilson ◽  
M. Ashraf Imam ◽  
...  
Keyword(s):  
Electron Microscopy ◽  
Carbon Nanotubes ◽  
Single Walled Carbon Nanotubes ◽  
Metal Composite ◽  
X Ray ◽  
Single Walled Carbon ◽  
Transmission Electron ◽  
Nucleation Sites ◽  
Metal Composite Materials ◽  
Walled Carbon Nanotubes

This study is considered as a method for producing multifunctional metal composite materials by using Single-walled Carbon Nanotubes (SWNTs). In this research, various metals (Ni, Cu, Ag ) were successfully deposited onto the surface of SWNTs. It has been found that homogenous dispersion and dense nucleation sites are the necessary conditions to form uniform coating on SWNTs. Functionalization has been applied to achieve considerable improvement in the dispersion of purified single-walled carbon nanotubes. A three-step electroless plating approach was used and the coating mechanism is described in the paper. The samples were characterized by using scanning electron microscopy (SEM), transmission electron microscopy (TEM), Raman spectroscopy, and energy-dispersive X-ray spectroscopy (EDX). The application of coated SWNTs in Titanium will be discussed in this paper.

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