As an inorganic cousin of graphene, MoS2 monolayer has attracted considerable attention. However, a full understanding of its structure and stability is still lacking due to its dependence on experimental synthesis conditions. Using first-principle calculations combined with Boltzmann transport equation, we have extensively studied the geometry, energetics, electronic structure, optical absorption, and carrier mobility of various phases of MoS2. We have not only identified the stable phases of a MoS2 monolayer, but also clarified the specific conditions under which different phases are formed. The possible pathways for transitions among different phases are also discussed.

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The equilibrium surface segregation of Ag to the low‐index surfaces of Cu single crystals is presented. It is found that the close‐packed surface of the (111) orientation allows a high interaction parameter resulting in a discontinuous transition in the surface concentration against temperature, as well as a step in the segregation kinetics. In contrast, the rougher surfaces of the (110) and (100) orientations yield smaller interaction parameter values and a smooth transition in surface coverage against temperature is observed. Copyright © 1999 John Wiley & Sons, Ltd.