Abstract
A high-pressure resonance Raman spectroscopy study of linear carbon
chains encapsulated inside multiwalled carbon nanotubes (MWCNTs) is
reported. While the frequencies of the tangential modes of carbon
nanotubes (G band) harden as the pressure increases, the vibrational
frequencies of the chain modes (around 1850 cm(-1)) decrease, thus
indicating a softening of the carbon-carbon bonds in this 1D solid.
Pressure-induced irreversible structural changes in the linear carbon
chains are unveiled by the red shift in the vibrational modes when
pressure is released. These results have been interpreted as being due
to a coalescence of carbon chains, and this hypothesis is supported by
state-of-the-art atomistic reactive molecular dynamics simulations.
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