Stability, Structure and Reconstruction of 1H‐Edges in MoS2

Stability, Structure and Reconstruction of 1H‐Edges in MoS2 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. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Chemistry - A European Journal Wiley

Stability, Structure and Reconstruction of 1H‐Edges in MoS2

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Publisher
Wiley
Copyright
© 2020 Wiley‐VCH Verlag GmbH & Co. KGaA, Weinheim
ISSN
0947-6539
eISSN
1521-3765
DOI
10.1002/chem.202000399
Publisher site
See Article on Publisher Site

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.

Journal

Chemistry - A European JournalWiley

Published: Aug 20, 2021

Keywords: ; ; ; ; ;

References

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