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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.
This article was published in the following journal.
Name: Chemistry (Weinheim an der Bergstrasse, Germany)
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A terminal section of a chromosome which has a specialized structure and which is involved in chromosomal replication and stability. Its length is believed to be a few hundred base pairs.
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Sequences within RNA that regulate the processing, stability (RNA STABILITY) or translation (TRANSLATION, GENETIC) of RNA.