First principles calculations of the geometric and electronic structures of a single layer of molybdenum disulfide (MoS2) on Cu(111) utilizing the van der Waals density functional show three energetically equivalent stacking types and a Moiré pattern whose periodicity is in agreement with experimental findings. The layer is found not to be purely physisorbed on the surface, rather there exists a chemical interaction between it and the Cu surface atoms. We also find that the MoS2 film is not

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... eciably buckled, while the top Cu layer gets reorganized and vertically disordered. The sizes of Moiré patterns for a single layer of MoS2 adsorbed on other close packed metal surfaces are also estimated by minimizing the lattice mismatch between the film and the substrate.