The formation of low-dimensional metal trihalide crystals in carbon nanotubes

Molecular dynamics computer simulation models are employed to study the direct filling of single-walled carbon nanotubes (which vary in diameter) with an archetypal metal trihalide, LaCl3. The use of relatively simple potential models allows the investigation of details of both the atomistic filling mechanism and the thermodynamic factors controlling the formation. The resulting low-dimensional crystallites are analysed with respect to bulk crystal structures and compared to experimental high-resolution transmission-electron-microscopy images by simulation of equivalent micrographs from one of the obtained potential models, resulting in excellent agreement between the simulated and experimental images.