Abstract
We have employed force-field molecular dynamics and first-principles calculations for the helical formation of isotactic poly(2-methoxystyrene) nanowires. Our calculation results reveal the self-assembly of left- and right-handed helical nanorods. The energy of the helical conformations depends on the chiral center as well as linkages among neighboring methoxy benzene groups. The implications of these results for understanding experimentally observed chiral asymmetry of left- and right-handed nanowires are discussed. Furthermore, we demonstrate that the coiled structures can effectively wrap around singled-walled carbon nanotubes. The electronic structure characteristics of these conformations are studied with use of first-principles calculations.
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