Molybdenum disulfide structure is similar to graphite structure, MoS2 Layered compounds is constituted by MoS2 layer stacked along the c axis. Each MoS2 layer contains l Mo atomic layer. Mo atomic layer and two S atoms form a sandwich structure layer.
Between the Layer Mo - S and Mo - Mo is the strong covalent bond, while the layer S - S is a weak van der Waals forces combination. Figure 2 is a schematic structure of MoS2 nano-clusters, we can see its internal (bulk) atoms and the edge (rim) atoms’s bond valence is different. Each metal Mo atoms and six S atoms in it form a triangular prism coordination Structure; each S atom and three metal Mo atoms form a three pyramid structures. However, the metal edge of Mo atoms only bond to 4 S atoms, S atoms only bond to two Mo atoms. Because the edge has a dangling bond, the energy of a single layer MoS2 is relatively high, therefore, a single layer MoS2 is unstable, with MoS2 layer by weak SS bond, MoS2 nanocluster is unstable and easily affected by outside influences which will automatically curled formed a low energy, stable fullerene nanoparticles and nanotubes.
