(a) Two primary cluster structures Mo₆S₈ and Mo₆S₁₂ with face-bridged and edge-bridged chalcogenides, respectively. (b) Binding energy as a function of stoichiometry and structure of Mo_xS_y nanowires. Stoichiometry ratio x/y is grouped into different color zones, the most stable structures are represented in filled red dots, while the rest in empty red dots. Square blue is to show the value of x/y, or N Mo / N S . (c) Energy–lattice constant curve and atomic structures of Mo₅S₄ nanowires of cap, edge and C&E. The edge structure has been reported experimentally.^[22] Both cap and C&E types are derived based on the construction strategy in Fig. 1.