The [C.sub.60] formation puzzle "solved": QM/MD simulations reveal the shrinking hot giant road of the dynamic fullerene self-assembly mechanism
Article Abstract:
The formation of fullerene is described and it is shown that the quantum chemical molecular dynamics simulations of the dynamics of carbon vapor far from thermodynamic equilibrium have helped in the discovery of the combined size-up/size-down 'shrinking hot giant' road that leads to the formation of buckminsterfullerene [C.sub.60], [C.sub.70] and larger fullerenes. The results have indicated that the self-assembly mechanism applies universally to all fullerene formation processes irrespective of the carbon source.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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Fluorination induced etching selectivity of boron nitride phases
Article Abstract:
The etching selectivity during the chemical vapor deposition (CVD) growth of cubic boron nitride (c-BN) films can be improved by the fluorination at the boron sites, which can be achieved by providing fluoride that uses BF3. The enhanced etching selectivity would facilitate the synthesis of high-quality c-BN films via CVD for a wide range of advanced applications.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
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Quantum chemistry study of fullerene and carbon nanotube fluorination
Article Abstract:
Quantum chemistry calculations are experimented to study the fluorination of fullerenes and nanotubes. This experiment helps to set threshold limits for the stability of the products of other possible nanotube functionalization reactions.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2003
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