Oxidation of zigzag carbon nanotubes by singlet O2: Dependence on the tube diameter and electronic structure

Article Abstract:

Planewave/ pseudopotential-based density functional theory is used to analyze the chemisorption of singlet O2 on the sidewall of a series of zigzag (n,0) Single Walled Carbon Nanotubes (SWNTs) (n=6 -15). The results suggested that by introducing two epoxy groups onto the wall of the carbon nanotubes of 1nm diameter, through oxidation reaction with singlet O2, provide possibility of chemical functionalization and cause complete breaking of C-C bond near the adsorption sites.

Methods, Oxidation-reduction reaction, Oxidation-reduction reactions, Epoxy compounds, Structure

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Dynamical criteria for Cs ion insertion and adsorption at cap and stem of carbon nanotubes: ab initio study and comparison with experiment

Article Abstract:

Unlike lighter alkali metals, cesium is not inserted into carbon nanotubes straightforwardly. The Cs(super +) is shot toward the cap and stem of (5,5) and (10,10) armchair nanotubes by performing ab initio molecular dynamics simulations, to clarify Cs(super +) insertion and adsorption processes.

Carbon, Adsorption

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(super 1)H and (super 2)H NMR of hydrogen adsorption on carbon nanotubes

Article Abstract:

(super 1)H and (super 2)H nuclear magnetic resonance (NMR) spectroscopy is used to study the hydrogen adsorption on carbon nanotubes. The result shows no evidence of chemisorption, but reveals that carbon nanotubes are highly inhomogeneous systems.

Usage, Nuclear magnetic resonance spectroscopy, Crystal structure

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