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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
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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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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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).
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
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