Novel Elongated Molybdenum Sulfide Nanostructures

Abstract

Molybdenum sulfide nanostructures with a Mo:S stoichiometry of 3n : 3n+2 can be regarded as building blocks of the corresponding Chevrel phases. For alkali metals as counter ions the shortest ones of these nanostructures correspond to the negatively charged clusters which were observed recently by experiment. The transition from finite systems to the infinitely long wire was studied by calculations based on the density‐functional theory. The relative stability of the shortest neutral structures exhibits an even‐odd alternation, which decays towards n = 8. The infinitely long wire is metallic with an Mo‐based conductance channel and more elongated bond lengths. For the intermediate neutral structures with n up to 8 the structural and electronic properties converge towards the values calculated for the infinitely long wire. An investigation of charged species indicated that the relative stability of the structures can also be tuned by the appropriate choice of counter ions.