σ-Aromaticity in the MoS2 Monolayer
The Journal of Physical Chemistry Part C
American Chemical Society
NSF, Division of Chemistry (CHE) 1664379
NSF, Division of Chemistry (CHE)
Molybdenum disulfide is a prominent semiconductor that received a lot of attention recently due to its unique properties. Possessing a layered crystal structure, one can tune the band gap from indirect to direct while transforming the material from the bulk to monolayer structure. MoS2 is a highly researched material. However, not all of the nature of this intriguing material is revealed yet. The aim of this work is to deepen the knowledge of the scientific community about MoS2 by deciphering its bonding picture. As is shown using the SSAdNDP approach, Mo and S form 2-centered bonds and there is a lone pair on each S. Most importantly, the remaining electrons are distributed over Mo atoms and form conjugated aromatic σ-bonds inside every hexagonal ring, which makes molybdenum the main carrier of σ-aromaticity.
σ-Aromaticity in the MoS2 Monolayer Maksim Kulichenko and Alexander I. Boldyrev The Journal of Physical Chemistry C 2020 124 (11), 6267-6273 DOI: 10.1021/acs.jpcc.0c00533