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Stability, Structure and Reconstruction of 1H-Edges in MoS 2

Abstract : 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.
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Submitted on : Monday, August 29, 2022 - 4:00:53 PM
Last modification on : Saturday, November 26, 2022 - 5:18:08 PM
Long-term archiving on: : Wednesday, November 30, 2022 - 6:51:46 PM



Yuman Sayed-Ahmad-Baraza, Christopher Ewels. Stability, Structure and Reconstruction of 1H-Edges in MoS 2. Chemistry - A European Journal, 2020, ⟨10.1002/chem.202000399⟩. ⟨hal-02553523⟩



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