The control of inorganic nanotube morphology using an applied potential

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