title: The mechanisms for filling carbon nanotubes with molten salts: carbon nanotubes as energy landscape filters.
abstract: The mechanisms for filling carbon nanotubes with molten salts are investigated using molecular dynamics computer simulation. Inorganic nanotubular structures, whose morphologies can be rationalized in terms of the folding, or the removal of sections from, planes of square nets are found to form. The formation mechanisms are found to follow a 'chain-by-chain' motif in which the structures build systematically from charge neutral M-X-M-X[Formula: see text] chains. The formation mechanisms are rationalized in terms of the ion-ion interactions (intra-chain and inter-chain terms). In addition, the mechanisms of filling are discussed in terms of a 'hopping' between basins on the underlying energy landscape. The role of the carbon nanotube as an energy landscape filter is discussed.
authors.affiliation: Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, UK.
authors.forename: Clare L
authors.initials: CL
authors.lastname: Bishop
authors.forename: Mark
authors.initials: M
authors.lastname: Wilson