Nanosized allotropes of molybdenum disulfide

The present review provides an overview of the rich polymorphism encountered on different length scales within the very versatile material class of transition metal chalcogenides. On the mesoscopic to nanoscopic scale such compounds exhibit a wide variety of nanostructured allotropes with varying dimensionality and competing internal structure, such as nanorods, nanostripes, nanotubes, fullerene-like particles and fullerenes. On the atomistic scale, competing local atomic arrangements within one type of allotrope determine crucially the stability, the chemical potential, and the electronic properties. Thus, any modeling of such structures can not be restricted to purely classical or quantum-mechanical approaches, but rather the development of classical models on the basis of electronic-structure calculations is required to fully account for all relevant nano- and meso-scale effects. The main part of this review is dedicated to the stability of such nanosystems in relation with the stable size regimes, with their electronic structure, and the derived analysis of the reactivity and application potential.
The calculations explain, why the nano-scale properties of the MoS allotropes can be quite different from the bulk ones, and predict novel effects both within and in addition to the established applications of MoS2 compounds in catalysis, tribology, electronics and electrochemistry.