Chemically active substitutional nitrogen impurity in carbon nanotubes.

Current-voltage characteristics of carbon nanotubes with substitutional nitrogen

Doping and the unique role of vacancies in promoting the magnetic ground state in carbon nanotubes and C60 polymers

The role of various types of defects in establishing the magnetic properties of the C60-based polymers and the single-wall carbon nanotubes is investigated. Comparing the role of carbon vacancies, and that of substitutional impurity atoms X X=N, B, O, Si, P, and S in establishing a magnetic ground state it is found that the impurity X atoms promote the spin density delocalization, whereas its l...

Ab Initio Electrochemistry: Exploring the Hydrogen Evolution Reaction on Carbon Nanotubes

Density functional theory (DFT) was employed to investigate the hydrogen evolution reaction (HER) on pristine and nitrogen doped carbon nanotubes (CNTs) in acidic solution. As the reaction is an electrocatalytic surface reaction, an accurate description of HER requires performing simulations under constant electrode potential conditions. To this end, we examined HER at several electrode charges...

Theoretical Calculations of the Effect of Finite Length on the Structural Properties of Pristine and Nitrogen-doped Carbon Nanotubes

The effect of impurities on quantum chemical parameters of single-walled nanotubes (SWNTs) was studied using density functional theory (DFT). The density of states (DOS), Fermi energy and thermodynamic energies of (5,5) carbon nanotubes were calculated in the presence of nitrogen impurity. It was found that this nanotube remains metallic after being doped with one nitrogen atom. The partial den...

Linkage of doxycycline onto functionalized multi-walled carbon nanotube and morphological characterization

In this paper functionalized multiwall carbon nanotubes (FMWCNT) were modified using doxycycline, containing reactable nitrogen, which can attach chemically to functionalized MWCNT. The synthesized nano compounds were characterized by Fourier transform infrared spectroscopy (FT-IR) and Raman spectroscopy. These spectrums proved the existence of nitrogen atoms of amide functional groups. The mor...