Capillary filling of carbon nanotubes by BiCl$_3$: TEM and MD insight

Among numerous trichlorides, the melt of BiCl$_3$ is a distinctly molecular liquid with a relatively low melting point, yet, with a high surface tension. Therefore, the attractiveness of a simple capillary filling technique for fabrication of nanosized BiCl$_3$ by dispersion within a nanocapillary needs a special investigation. Here, we report the successful synthesis and the transmission electron microscopy characterization of the hybrids consisting of multi-walled carbon nanotubes and endohedral BiCl$_3$ crystallites. The main peculiarities of imbibition into carbon nanotubes and an intricate internal organization of molten BiCl$_3$ are established using the developed 4-site force-field model of BiCl$_3$ and consequent molecular dynamics simulations at nanosecond time scale.