Self-Assembly of Helical Polyacetylene Nanostructures
on Carbon Nanotubes
- Publication date
- Publisher
Abstract
The
self-assembling of helical polyacetylene (PA) nanostructures
on single-walled nanotubes (SWNT) is studied using molecular dynamics
(MD) simulations. The results indicate that SWNT can activate and
guide the polymer chains helically wrapping onto it through van der
Waals interaction and the π–π stacking interaction
between the polymer chain and the outer surface of SWNT. The effects
of SWNT diameter, SWNT chirality, and PA chain length on the configuration
of the nanostructure have been extensively examined. It is found that
a DNA-like double helix of two PA chains appears when the diameter
of SWNT is larger than about 13.56 Å, the SWNT chirality has
a negligible effect on whether the helical process could happen, and
the two PA chains can interact with each other and then influence
the formation of the perfect double helix. The geometrical structures
between PA and SWNT may trigger enormous interests in chemical functionalization
and helical polymer synthesis, which may eventually be beneficial
for fabricating nanoscale devices. In addition, the self-assembly
process of helical nanostructures on SWNT may also be helpful for
understanding biological systems at the molecular level and for developing
new materials
