Density functional studies of the edges of single‐layer 1H‐MoS2 are presented. This phase presents a rich variability of edges that can influence the morphology and properties of MoS2 nano‐objects, play an important role in industrial chemical processes, and find future applications in energy storage, electronics and spintronics. The so‐called Mo‐100 %S edges vertical S‐dimers were confirmed to be stable, however the authors also identified a family of metastable edges combining Mo atoms linked by two‐electron donor symmetrical disulfide ligands and four‐electron donor unsymmetrical disulfide ligands. These may be entropically favored, potentially stabilizing them at high temperatures as a “liquid edge” phase. For Mo‐50 %S edges, S‐bridge structures with 3× periodicity along the edge are the most stable, compatible with a Peierls’ distortion arising from the d‐bands of the edge Mo atoms. An additional explanation for this periodicity is proposed through the formation of 3‐center bonds.
Chemistry - A European Journal – Wiley
Published: Aug 20, 2021
Keywords: ; ; ; ; ;
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