The filling of flexible carbon nanotubes by molten salts

摘要: The direct filling of flexible single-walled carbon nanotubes by model molten salts are described. simulations advance on previous work, in which the were treated as fixed atomistic entities, considering fully-flexible. described using two potential models, vary relative energetic stability key bulk crystal structures. Small diameter found to favour relatively low symmetry “ladder” and “hinged” structures, can both be considered formed from sections square net sheet, contrast cylindrical geometries favoured when tubes. small tubes also structures based folding square, rather than hexagonal, nets. Additional energy minimisation calculations performed order understand formation less symmetric favouring net-based role controlling mechanisms kinetics is discussed. Larger disordered internal