Wall "thickness" effects on Raman spectrum shift, thermal conductivity, and young's modulus of single-walled nanotubes

Article Abstract:

The study demonstrates that at a finite temperature, an effective wall thickness of a single- walled carbon nanotube should be W = W(sub s) + W(sub d) where W(sub s) is the static thickness defined as the extension of the outmost electronic orbit and W(sub d) the dynamic thickness due to thermal vibration of atoms. The increase of dynamic thickness with temperature is the main mechanism of Raman spectrum shift and preface of dynamic thickness reduces the value of thermal conductivity.

Thermal properties, Raman effect, Elasticity, Elasticity (Mechanics)

---

Ozonization at the vacancy defect site of the single-walled carbon nanotube

Article Abstract:

The ozonization at the vacancy defect site of the single-walled carbon nanotube (SWCNT) is studied by static quantum mechanics and atom-centered density matrix propagation based ab initio molecular dynamics within a two-layered ONIOM method. The chirality of the SWCNT has an important effect on the reactivity of the vacancy defect than the diameter of the SWCNT, since the chirality of the SWCNT can readily modify the structure of the vacancy defect.

Molecular dynamics, Ozonization

---

The reactivity of defects at the sidewalls of single-walled carbon nanotubes: The Stone-Wales defect

Article Abstract:

A study compares the reactivity of 5/7/75 (Stone-Wales, SW) defects to that of the pristine sidewalls of (5,5) and (10,0) carbon nanotubes (CNTs) by using density functional theory (PBE). The study also investigates the reaction energy for CH2 addition to the ten [5,6], [5,7], [6,7], and [7,7] C-C junctions by using infinite tube models (periodic boundary conditions).

Density functionals, Density functional theory, Properties, Exothermic reactions

Similar abstracts:

• Abstracts: Ultrathin transparent conductive films of polymer-modified multiwalled carbon nanotubes
• Abstracts: Effects of the confined synthesis on conjugated polymer transport properties. Organization of a polar molecule at the air-water interface
• Abstracts: Temperature effects on the electrochemical behavior of spinel LiMn2O4 in quaternary ammonium-based ionic liquid electrolyte
• Abstracts: Effect of micelle composition on the formation of surfactant-templated polymer films. Scattering curves of ordered mesoscopic materials
• Abstracts: Ion current calculations based on three dimensional Poisson-Nernst-Planck theory for a cyclic peptide nanotubed

This website is not affiliated with document authors or copyright owners. This page is provided for informational purposes only. Unintentional errors are possible.