In this study, we have investigated radius dependence of hydrogen storage within armchair (n,n) single walled carbon nanotubes (SWCNT) in a square arrays. To this aim, we have employed equilibrium molecular dynamics (MD) simulation. Our simulations results reveal that radius of carbon nanotubes are an important and influent factor in hydrogen distribution inside carbon nanotubes and consequentl...

Carbon nanomaterials are a new form of carbon based materials which have been receiving much attention for their interesting properties over the past three decades. The materials were initially discovered in 1952 [1] but were only scientifically recognized in 1991 when Iijima submitted a report [2]. An interesting feature of these allotropes of carbon has been the different forms in which they ...

First principles calculations were carried out for investigation the novel 7-hydroxycoumarinyl gallates derivatives in gas and liquid phases using density functional theory (DFT) method. Computational chemistry simulations were carried out to compare calculated quantum chemical parameters for gallates derivatives. All calculations were performed using DMol3 code which is based on DFT. The Doubl...

A new molecular motor is conceptually constructed from a doublewalled carbon nanotube (DWNT) consisting of a long inner singlewalled carbon nanotube (SWNT) and a short outer SWNT with different chirality. The interaction between inner and outer tubes is the sum of the Lennard-Jones potentials between carbon atoms in inner tube and those in outer one. Within the framework of SmoluchowskiFeynman ...

High-quality single-walled carbon nanotubes free of defects and amorphous carbon coating have been produced by catalytic decomposition of C2H2 over Fe-Mo/Al2O3 catalyst.

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...

Single-walled carbon nanotubes are particularly attractive for biomedical applications, because they exhibit a fluorescent signal in a spectral region where there is minimal interference from biological media. Although single-walled carbon nanotubes have been used as highly sensitive detectors for various compounds, their use as in vivo biomarkers requires the simultaneous optimization of vario...

Diameter controlled and vertically aligned single-walled carbon nanotubes were synthesized from pure and mixed ethanol/acetonitrile feedstock. With increasing acetonitrile concentration in the feedstock, nitrogen incorporation into the sp carbon network increased until saturating at approximately one atomic percent. The incorporation of nitrogen correlates with a significant diameter reduction ...

An in-depth understanding of the growth process of single-walled carbon nanotubes is of vital importance to the control of the yield of the material and its carbon structure. Using a nickel/silica (Ni/SiOx) catalyst, we have conducted a series of growth experiments with a chemical vapor deposition (CVD) system. We find that there is a temperature threshold in the CVD process, and if the reactio...

By using alcohol as the carbon source, a new simple catalytic chemical vapor deposition technique to synthesize high-purity single-walled carbon nanotubes at low temperature is demonstrated. Because of the etching effect of decomposed OH radical attacking carbon atoms with a dangling bond, impurities such as amorphous carbon, multi-walled carbon nanotubes, metal particles and carbon nanoparticl...