Stability, structure and reconstruction of 1H-edges in MoS2.

We present density functional studies of the edges of single-layer 1H-MoS 2 . This phase presents a rich variability of edges that can influence the morphology and properties of MoS 2 nano-objects, play an important role in industrial chemical processes, and find future applications in energy storage, electronics and spintronics. For so-called Mo-100%S edges we confirm vertical S-dimers are stable, however we also identify 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 favoured, 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. We propose an additional explanation for this periodicity via the formation of 3-centre bonds. PMID: 32203623 [PubMed - as supplied by publisher]
Source: Chemistry - Category: Chemistry Authors: Tags: Chemistry Source Type: research