radius dependence of hydrogen storage inside single walled carbon nanotubes in an array

Radius Dependence of Hydrogen Storage Inside Single Walled Carbon Nanotubes in an Array

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...

A hydrogen storage mechanism in single-walled carbon nanotubes.

We have carried out systematic calculations for hydrogen-adsorption and -storage mechanism in carbon nanotubes at zero temperature. Hydrogen atoms first adsorb on the tube wall in an arch-type and zigzag-type up to a coverage of theta = 1.0 and are stored in the capillary as a form of H(2) molecule at higher coverages. Hydrogen atoms can be stored dominantly through the tube wall by breaking th...

Atomic arrangement of iodine atoms inside single-walled carbon nanotubes

We report atomic resolution Z-contrast scanning transmission electron microscopy images that reveal the incorporation of I atoms in the form of helical chains inside single-walled carbon nanotubes. Density functional calculations and topological considerations provide a consistent interpretation of the experimental data. Charge transfer between the nanotube walls and the I chains is associated ...

Electronic properties of single-walled carbon nanotubes inside cyclic supermolecules.

Possible ways for manipulating carbon nanotubes (CNTs) with cyclic supermolecules are studied using density functional theory. Electronic structure calculations with structure optimizations have been performed for the (4,4) and (8,0) single-walled carbon nanotubes (SWNTs) complexed with crown ethers as well as for the (4,0) SWNT with beta-cyclodextrin. A slight polarization of charge in both th...

Single - Walled 4 . Single - Walled Carbon Nanotubes

Single-walled carbon nanotubes (SWCNTs) are hollow, long cylinders with extremely large aspect ratios, made of one atomic sheet of carbon atoms in a honeycomb lattice. They possess extraordinary thermal, mechanical, and electrical properties and are considered as one of the most promising nanomaterials for applications and basic research. This chapter describes the structural, electronic, vibra...

Investigation of hydrogen storage in Single Walled Carbon Nanotubes for fuel cells - 2