The formation of low-dimensional inorganic nanotube crystallites in carbon nanotubes

摘要: The filling of carbon nanotubes, which vary in diameter and morphology, is directly observed by molecular dynamics computer simulation with a potential model thermodynamically favors four-coordinate bulk crystal structure. Inorganic nanotube (INT) structures form are based on percolating hexagonal nets. For small diameters the shown to proceed via an “internal wetting” mechanism, depends internal area rather than free volume. Both single- double-walled INTs predicted form. atomistic formation mechanisms discussed intermediate structure identified. INT structures, including intermediate, reference simple energy landscape. energetics terms analytical combines strain tube-tube interactions. An effective phase diagram, predicts morphologies as function diameter,...