Purification of multiwalled carbon nanotubes by annealing and extraction based on the difference in van der Waals potential
Article Abstract:
The potential energies of van der Waals interactions between two multiwalled carbon nanotubes (MWNTs) as well as two carbon nanoparticles (CNPs) were calculated and compared on the basis of the continuum Lennard-Jones model. On the bases of results finding, a novel method for which for the purification of MWNTs, which involves a high-temperature annealing, followed by an extraction treatment with a selected dispersing agent was suggested.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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Nonplanar distortions and strain energies of polycyclic aromatic hydrocarbons
Article Abstract:
The nonplanar distortions of 135 polycyclic aromatic hydrocarbons (PAHs) are classified as splitting (S-) and arching (A-) distortions based on HF/6-31G(d) optimized structures. The results are important for understanding of nonplanar distortion of PAHs and fullerens and this method is used to semiquantitatively estimate strain energies of such molecules containing hundreds of carbon atoms.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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Strain energies due to nonplanar distortion of fullerenes and their dependence on structural motifs
Article Abstract:
Accurate strain energies due to nonplanar distortion (E(sub np)) of fullerenes are calculated based on B3LYP/^-31G(d) optimized structures. The calculated values of (E(sub np)) are reproduced within several kilocalories per mole by three simple schemes based on counts 8, 16 and 30 distinct motifs.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
User Contributions:
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