Abstract
Molecular dynamics computer simulations of the filling of carbon nanotubes (CNTs) by ageneric molten salt to form hexagonal-net-based inorganic nanotubes (INTs) are described.A model is introduced to incorporate CNT metallicity which imposes variable Gaussiancharges on each atomic site in order to retain an equipotential. The inclusion of CNTmetallicity is observed to have no significant effect on the distribution of the INTmorphologies formed as compared with the filling of non-metallic CNTs. The application ofa voltage bias to the CNT forms a new class of INTs which can be considered asconstructed from concentric layers of pseudo-close-packed anions and cations. Removal ofthe voltage bias leads to the formation of hexagonal-net-based INTs with a distribution ofmorphologies different to that observed for the filling of the unbiased CNTs. Thedifferences in distributions are interpreted in terms of the CNTs behaving as effectiveenergy landscape filters, for which the applied voltage acts as an additional controlvariable. The application of a potential acts to control the distribution of INTmorphologies by facilitating alternative mechanistic pathways to nanotube formation.
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