The presented talk is devoted to the topic of fabrication of transition metal dichalcogenides nanomaterials (WS2 and MoS2).
I will report the theoretical analysis of experimental data on unzipping multilayered WS2 nanotubes by consequent intercalation of lithium atoms and 1-octanethiol molecules The extension of the tube was described in the framework of elastic shell theory with parameters evaluated from the ab initiocalculations. Molecular dynamics simulation allowed to directly visualize the unzipping process of WS2 nanotubes.
Also I will discuss the process of cleavage of MoS2 monolayers where direct TEM and theoretical simulations allow to understand what happens when monolayered 2D films are detached from the bulk surface. In situ observations combined with molecular dynamics simulations uncovered that the cleavage processes are reversible, which explained the high quality of the 2D materials by micromechanical cleavage. The perfect correspondence between experimental and theoretical data allowed to understand the mechanism of layer-by-layer cleavage process. It was found that, during the peeling, the MoS2 atomic layers demonstrate strong layer-dependent mechanical behaviors and transitions of bending mechanisms from homogeneous curving to strain localization and finally to kinking were revealed