jz9b02546_si_liveslides.zip (5.51 MB)
Evidence for Orientational Order in Nanothreads Derived from Thiophene
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posted on 2019-11-12, 16:35 authored by Arani Biswas, Matthew D. Ward, Tao Wang, Li Zhu, Haw-Tyng Huang, John V. Badding, Vincent H. Crespi, Timothy A. StrobelNanothreads
are one-dimensional sp3 hydrocarbons that
pack within pseudohexagonal crystalline lattices. They are believed
to lack long-range order along the thread axis and also lack interthread
registry. Here we investigate the phase behavior of thiophene up to
35 GPa and establish a pressure-induced phase transition sequence
that mirrors previous observations in low-temperature studies. Slow
compression to 35 GPa results in the formation of a recoverable saturated
product with a 2D monoclinic diffraction pattern along (0001) that
agrees closely with atomistic simulations for single crystals of thiophene-derived
nanothreads. Paradoxically, this lower-symmetry packing signals a
higher degree of structural order since it must arise from constituents
with a consistent azimuthal orientation about their shared axis. The
simplicity of thiophene reaction pathways (with only four carbon atoms
per ring) apparently yields the first nanothreads with orientational
order, a striking outcome considering that a single point defect in
a 1D system can disrupt long-range structural order.
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atomistic simulationsSlow compressionNanothreads Derivedthread axisdiffraction patternpressure-induced phase transition sequencelack interthread registrypoint defectsp 3 hydrocarbonsOrientational Ordercarbon atomsthiophene-derived nanothreads1 D systemphase behavior35 GPathiophene reaction pathwaysazimuthal orientationThiophene Nanothreads2 D35 GPa resultsorientational order
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